KEGG ID stringlengths 6 6 | Name stringlengths 3 40 | Formula stringlengths 2 40 ⌀ | PubChem ID int64 137 171M | Molecular Weight float64 2.02 8.95k | LogP float64 -61.1 26.8 ⌀ | TPSA float64 0 4.05k | Complexity int64 0 24.4k | Hydrogen Bond Donors int64 0 100 | Hydrogen Bond Acceptors int64 0 204 | SMILES stringlengths 1 1.09k | Description stringlengths 21 4.22k | Toxicity stringlengths 3 21.4k ⌀ | Drug Information stringlengths 9 20.5k ⌀ | Pharmacodynamics stringlengths 3 29.3k ⌀ | Solubility float64 -142 7.55k ⌀ | pKa float64 -7 8.44k ⌀ | SDF Structure stringlengths 67 73 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
D00001 | Water | H2O | 962 | 18.015 | -0.5 | 1 | 0 | 1 | 1 | O | Water appears as a clear, nontoxic liquid composed of hydrogen and oxygen, essential for life and the most widely used solvent. Include water in a mixture to learn how it could react with other chemicals in the mixture. | sterile water | For diluting or dissolving drugs for intravenous, intramuscular or subcutaneous injection, according to instructions of the manufacturer of the drug to be administered. FDA Label | Tritium radioactivity in mouse fetus taken from the pregnant female mouse which had been given tritium containing drinking water was measured to estimate the absorbed radiation dose from the incorporated tritium. BC3F1 female mice mated with ICR male were given drinking water containing various concentrations of tritiu... | null | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/962.sdf |
D00002 | Nadide | C21H28N7O14P2 | 5,892 | 663.4 | -6 | 321 | 1,120 | 7 | 18 | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N | NAD zwitterion is a NAD. It has a role as a geroprotector. It is functionally related to a deamido-NAD zwitterion. It is a conjugate base of a NAD(+). | null | No drug information available | No pharmacodynamics information available | 752.5 | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5892.sdf |
D00003 | Oxygen | O2 | 977 | 31.999 | -1.1 | 34.1 | 0 | 0 | 2 | O=O | Oxygen is a colorless, odorless and tasteless gas. It will support life. It is noncombustible, but will actively support the burning of combustible materials. Some materials that will not burn in air will burn in oxygen. Materials that burn in air will burn more vigorously in oxygen. As a non-liquid gas it is shipped a... | The substance can be absorbed into the body by inhalation. | Oxygen therapy in clinical settings is used across diverse specialties, including various types of anoxia, hypoxia or dyspnea and any other disease states and conditions that reduce the efficiency of gas exchange and oxygen consumption such as respiratory illnesses, trauma, poisonings and drug overdoses. Oxygen therapy... | Oxygen therapy improves effective cellular oxygenation, even at a low rate of tissue perfusion. Oxygen molecules adjust hypoxic ventilatory drive by acting on chemoreceptors on carotid bodies that sequentially relay sensory information to the higher processing centers in brainstem. It also attenuates hypoxia-induced mi... | 39 | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/977.sdf |
D00004 | Carbon | CO2 | 5,462,310 | 12.011 | 0.6 | 0 | 0 | 0 | 0 | [C] | Carbon, activated is a black grains that have been treated to improve absorptive ability. May heat spontaneously if not properly cooled after manufacture. | Carbon nanotubes, multiwalled MWCNT-7 | No drug information available | EXPTL INTRAVENOUS INJECTION OF PURE CARBON SUSPENSIONS IN RABBITS PRODUCES NO OCULAR INFLAMMATION, ALTHOUGH CARBON PARTICLES ARE DEPOSITED WITHIN THE BLOOD VESSELS. | null | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5462310.sdf |
D00006 | Pyridoxal | C8H10NO6P. | 1,050 | 167.16 | 0 | 70.4 | 162 | 2 | 4 | CC1=NC=C(C(=C1O)C=O)CO | Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipi... | null | Pyridoxal is one of the natural forms available of vitamin B6, therefore, it is used for nutritional supplementation and for treating dietary shortage or imbalances. | Pyridoxal principally in the form of the coenzyme pyridoxal 5'-phosphate, is involved in a wide range of biochemical reactions, including the metabolism of amino acids and glycogen, the synthesis of nucleic acids, hemogloblin, sphingomyelin and other sphingolipids, and the synthesis of the neurotransmitters serotonin, ... | 500 | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/1050.sdf |
D00008 | Hydrogen | H2O2 | 783 | 2.016 | 0 | 0 | 0 | 0 | 0 | [HH] | Hydrogen is a colorless, odorless gas. It is easily ignited. Once ignited it burns with a pale blue, almost invisible flame. The vapors are lighter than air. It is flammable over a wide range of vapor/air concentrations. Hydrogen is not toxic but is a simple asphyxiate by the displacement of oxygen in the air. Under pr... | IDENTIFICATION AND USE: Hydrogen is a colorless gas. Its many uses include the following: production of ammonia, ethanol, and aniline; hydrocracking, hydroforming, and hydrofining of petroleum; hydrogenation of vegetable oils; hydrogenolysis of coal; reducing agent for organic synthesis and metallic ores; reducing atmo... | No drug information available | Molecular hydrogen (H2) is an agent with potential applications in oxidative stress-related and/or inflammatory disorders. H2 is usually administered by inhaling H2-containing air (HCA) or by oral intake of H2-rich water (HRW). Despite mounting evidence, the molecular mechanism underlying the therapeutic effects and th... | 1.62 | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/783.sdf |
D00009 | Glucose | C6H12O6 | 5,793 | 180.16 | -2.6 | 110 | 151 | 5 | 6 | C(C1C(C(C(C(O1)O)O)O)O)O | D-glucopyranose is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose. | Very high serum levels of glucose are found in untreated diabetic (type I or type II) patients. Glucose in chronic excess causes toxic effects on the structure and function of many cells and organs, including the pancreas and pancreatic islet cells. Multiple biochemical pathways and mechanisms of action for glucose tox... | Glucose pharmaceutical formulations (oral tablets, injections) are indicated for caloric supply and carbohydrate supplementation in case of nutrient deprivation. It is also used for metabolic disorders such as hypoglycemia. FDA Label | Blood glucose is an obligatory energy source for humans involved in various cellular activities, and it also acts as a signaling molecule for diverse glucose-sensing molecules and proteins. Glucose undergoes oxidation into carbon dioxide, water, and yields energy molecules in the process of glycolysis and subsequent ci... | null | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5793.sdf |
D00010 | Acetic | C2H4O2 | 176 | 60.05 | -0.2 | 37.3 | 31 | 1 | 2 | CC(=O)O | Acetic acid, glacial appears as a clear colorless liquid with a strong odor of vinegar. Flash point 104 °F. Density 8.8 lb / gal. Corrosive to metals and tissue. Used to make other chemicals, as a food additive, and in petroleum production. | IDENTIFICATION AND USE: Acetic acid is a colorless liquid or solid, having a pungent characteristic odor, and when diluted in water an acidic taste. Glacial acetic acid is a 99% active chemical. It is used as an acidifier, flavoring agent, for the prevention of rope in baking, and as a solvent. Acetic acid is used as ... | Used to treat infections in the ear canal. | Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagen... | 100 | 4.756 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/176.sdf |
D00011 | Glycine | C2H5NO2 | 750 | 75.07 | -3.2 | 63.3 | 42 | 2 | 3 | C(C(=O)O)N | Glycine appears as white crystals. (NTP, 1992) | In the CNS, there exist strychnine-sensitive glycine binding sites as well as strychnine-insensitive glycine binding sites. The strychnine-insensitive glycine-binding site is located on the NMDA receptor complex. The strychnine-sensitive glycine receptor complex is comprised of a chloride channel and is a member of the... | Supplemental glycine may have antispastic activity. Very early findings suggest it may also have antipsychotic activity as well as antioxidant and anti-inflammatory activities. | Helps trigger the release of oxygen to the energy requiring cell-making process; Important in the manufacturing of hormones responsible for a strong immune system. Substances used for their pharmacological actions on glycinergic systems. Glycinergic agents include agonists, antagonists, degradation or uptake inhibitors... | 100 | 9.8 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/750.sdf |
D00012 | Alanine | C3H7NO2 | 5,950 | 89.09 | -3 | 63.3 | 61 | 2 | 3 | CC(C(=O)O)N | L-alanine is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-... | L-Alanine is a non-essential amino acid that occurs in high levels in its free state in plasma. It is produced from pyruvate by transamination. It is involved in sugar and acid metabolism, increases immunity, and provides energy for muscle tissue, brain, and the central nervous system. BCAAs are used as a source of ene... | Used for protein synthesis. | Is an important source of energy for muscle tissue, the brain and central nervous system; strengthens the immune system by producing antibodies; helps in the metabolism of sugars and organic acids. OF5P57N2ZX ALANINE Established Pharmacologic Class [EPC] - Amino Acid Chemical Structure [CS] - Amino Acids Alanine is an ... | null | 2.34 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5950.sdf |
D00014 | Glutathione | C10H17N3O6S | 124,886 | 307.33 | -4.5 | 160 | 389 | 6 | 8 | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N | Glutathione is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a geroprotector, an antioxidant and a cofactor. It is a tripeptide, a thio... | Glutathione (GSH) participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. Glutathione is also needed for the d... | For nutritional supplementation, also for treating dietary shortage or imbalance | V - Various Research suggests that glutathione is not orally bioactive, and that very little of oral glutathione tablets or capsules is actually absorbed by the body. Glutathione (GSH) participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It also plays a role in the hepatic biot... | 292.5 | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/124886.sdf |
D00015 | Glutamine | C5H10N2O3 | 5,961 | 146.14 | -3.1 | 106 | 146 | 3 | 4 | C(CC(=O)N)C(C(=O)O)N | L-glutamine is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family a... | Supplemental L-glutamine's possible immunomodulatory role may be accounted for in a number of ways. L-glutamine appears to play a major role in protecting the integrity of the gastrointestinal tract and, in particular, the large intestine. During catabolic states, the integrity of the intestinal mucosa may be compromis... | Used for nutritional supplementation, also for treating dietary shortage or imbalance. Used to reduce the acute complications of sickle cell disease in adult and pediatric patients 5 years of age and older. FDA Label Treatment of sickle cell disease | Like other amino acids, glutamine is biochemically important as a constituent of proteins. Glutamine is also crucial in nitrogen metabolism. Ammonia (formed by nitrogen fixation) is assimilated into organic compounds by converting glutamic acid to glutamine. The enzyme which accomplishes this is called glutamine synthe... | 300 | 2.17 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5961.sdf |
D00016 | Serine | C3H7NO3 | 5,951 | 105.09 | -3.1 | 83.6 | 72 | 3 | 4 | C(C(C(=O)O)N)O | L-serine is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-s... | L-Serine plays a role in cell growth and development (cellular proliferation). The conversion of L-serine to glycine by serine hydroxymethyltransferase results in the formation of the one-carbon units necessary for the synthesis of the purine bases, adenine and guanine. These bases when linked to the phosphate ester of... | Used as a natural moisturizing agent in some cosmetics and skin care products. | Serine is classified as a nutritionally non-essential amino acid. Serine is critical for the production of the body's proteins, enzymes and muscle tissue. Serine is needed for the proper metabolism of fats and fatty acids. It also helps in the production of antibodies. Serine is used as a natural moisturizing agent in ... | null | 2.21 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5951.sdf |
D00017 | Formaldehyde | CH2O | 712 | 30.026 | 1.2 | 17.1 | 2 | 0 | 1 | C=O | At room temperature, formaldehyde is a colorless, flammable gas that has a distinct, pungent smell. It is also known as methanal, methylene oxide, oxymethyline, methylaldehyde, and oxomethane. Formaldehyde is naturally produced in small amounts in our bodies. It is used in the production of fertilizer, paper, plywood, ... | IDENTIFICATION AND USE: Formaldehyde is a clear, water-white, very slightly acid, gas or liquid. It is registered for pesticide use in the U.S. but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses. Formaldehyde is used primarily as... | Use for drying skin before or after surgical removal of warts or where dryness is required. | Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are... | null | 13.3 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/712.sdf |
D00019 | Methionine | C5H11NO2S | 6,137 | 149.21 | -1.9 | 88.6 | 97 | 2 | 4 | CSCCC(C(=O)O)N | Minute hexagonal plates from dilute alcohol. (NTP, 1992) | The mechanism of the possible anti-hepatotoxic activity of L-methionine is not entirely clear. It is thought that metabolism of high doses of acetaminophen in the liver lead to decreased levels of hepatic glutathione and increased oxidative stress. L-methionine is a precursor to L-cysteine. L-cysteine itself may have a... | Used for protein synthesis including the formation of SAMe, L-homocysteine, L-cysteine, taurine, and sulfate. | L-Methionine is a principle supplier of sulfur which prevents disorders of the hair, skin and nails; helps lower cholesterol levels by increasing the liver's production of lecithin; reduces liver fat and protects the kidneys; a natural chelating agent for heavy metals; regulates the formation of ammonia and creates amm... | null | 2.28 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/6137.sdf |
D00020 | Tryptophan | C11H12N2O2 | 6,305 | 204.22 | -1.1 | 79.1 | 245 | 3 | 3 | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N | L-tryptophan is a white powder with a flat taste. An essential amino acid; occurs in isomeric forms. (NTP, 1992) | A number of important side reactions occur during the catabolism of tryptophan on the pathway to acetoacetate. The first enzyme of the catabolic pathway is an iron porphyrin oxygenase that opens the indole ring. The latter enzyme is highly inducible, its concentration rising almost 10-fold on a diet high in tryptophan.... | Tryptophan may be useful in increasing serotonin production, promoting healthy sleep, managing depression by enhancing mental and emotional well-being, managing pain tolerance, and managing weight. | Tryptophan is critical for the production of the body's proteins, enzymes and muscle tissue. It is also essential for the production of niacin, the synthesis of the neurotransmitter serotonin and melatonin. Tryptophan supplements can be used as natural relaxants to help relieve insomnia. Tryptophan can also reduce anxi... | 5 | 2.36 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/6305.sdf |
D00021 | Phenylalanine | C9H11NO2 | 6,140 | 165.19 | -1.5 | 63.3 | 153 | 2 | 3 | C1=CC=C(C=C1)CC(C(=O)O)N | L-phenylalanine is an odorless white crystalline powder. Slightly bitter taste. pH (1% aqueous solution) 5.4 to 6. (NTP, 1992) | Extremely high serum levels of phenylalanine are found in patients with the inborn error of metabolism (IEM) called Phenylketonuria (PKU). At pathological concentrations typical of PKU, phenylalanine self-assembles into fibrils with amyloid-like morphology and well-ordered electron diffraction. These fibrils and their ... | L-phenylalanine may be helpful in some with depression. It may also be useful in the treatment of vitiligo. There is some evidence that L-phenylalanine may exacerbate tardive dyskinesia in some schizophrenic patients and in some who have used neuroleptic drugs. | Used by the brain to produce Norepinephrine, a chemical that transmits signals between nerve cells and the brain; keeps you awake and alert; reduces hunger pains; functions as an antidepressant and helps improve memory. Essential amino acid for human development. Older views of the nutritional classification of amino a... | 50 | 2.2 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/6140.sdf |
D00022 | Tyrosine | C9H11NO3 | 6,057 | 181.19 | -2.3 | 83.6 | 176 | 3 | 4 | C1=CC(=CC=C1CC(C(=O)O)N)O | L-tyrosine is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and ... | Tyrosine is produced in cells by hydroxylating the essential amino acid phenylalanine. This relationship is much like that between cysteine and methionine. Half of the phenylalanine required goes into the production of tyrosine; if the diet is rich in tyrosine itself, the requirements for phenylalanine are reduced by a... | Tyrosine is claimed to act as an effective antidepressant, however results are mixed. Tyrosine has also been claimed to reduce stress and combat narcolepsy and chronic fatigue, however these claims have been refuted by some studies. | Tyrosine is a nonessential amino acid synthesized in the body from phenylalanine. Tyrosine is critical for the production of the body's proteins, enzymes and muscle tissue. Tyrosine is a precursor to the neurotransmitters norepinephrine and dopamine. It can act as a mood elevator and an anti-depressant. It may improve ... | 0.453 | 2.06 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/6057.sdf |
D00023 | Urea | CH4N2O | 1,176 | 60.056 | -1.4 | 69.1 | 29 | 2 | 1 | C(=O)(N)N | Urea appears as solid odorless white crystals or pellets. Density 1.335 g /cc. Noncombustible. | Urea | Urea is used topically for debridement and promotion of normal healing of hyperkeratotic surface lesions, particularly where healing is retarded by local infection, necrotic tissue, fibrinous or purulent debris or eschar. Urea is useful for the treatment of hyperkeratotic conditions such as dry, rough skin, dermatitis,... | Urea is a keratolytic emollient that works to treat or prevent dry, rough, scaly, itchy skin. B - Blood and blood forming organs D - Dermatologicals D02AE01 SOME SMALL, WATER SOL, BUT NONIONIZABLE COMPD SUCH AS UREA READILY TRAVERSE MAMMALIAN MEMBRANES, PROBABLY ALONG WITH WATER, BY WAY OF THE PORES. THIS FILTRATION PR... | null | 0.1 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/1176.sdf |
D00025 | Sucrose | C12H22O11 | 5,988 | 342.3 | -3.7 | 190 | 395 | 8 | 11 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O | Sucrose appears as white odorless crystalline or powdery solid. Denser than water. | A4: Not classifiable as a human carcinogen. | No drug information available | Substances that sweeten food, beverages, medications, etc., such as sugar, saccharine or other low-calorie synthetic products. (From Random House Unabridged Dictionary, 2d ed) (See all compounds classified as Sweetening Agents.) | 100 | 12.6 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5988.sdf |
D00026 | L-Cysteine | C3H7NO2S | 5,862 | 121.16 | -2.5 | 64.3 | 75 | 3 | 4 | C(C(C(=O)O)N)S | L-cysteine is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-... | IDENTIFICATION AND USE: Cysteine forms white or colorless crystals. It is used in biochemical and nutrition research, as a reducing agent in bread doughs (up to 90 ppm). It is also used as flavor enhancer and medication, including veterinary medication. HUMAN EXPOSURE AND TOXICITY: Cysteine solution (3%) was not irrita... | For the prevention of liver damage and kidney damage associated with overdoses of acetaminophen | Due to this ability to undergo redox reactions, cysteine has antioxidant properties. Cysteine is an important source of sulfur in human metabolism, and although it is classified as a non-essential amino acid, cysteine may be essential for infants, the elderly, and individuals with certain metabolic disease or who suffe... | null | 1.71 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/5862.sdf |
D00027 | Uracil | C4H4N2O2 | 1,174 | 112.09 | -1.1 | 58.2 | 161 | 2 | 2 | C1=CNC(=O)NC1=O | Uracil is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Sac... | null | No drug information available | No pharmacodynamics information available | 3.6 | 9.45 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/1174.sdf |
D00028 | Glycerin | C3H8O3 | 753 | 92.09 | -1.8 | 60.7 | 25 | 3 | 3 | C(C(CO)O)O | Glycerine appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite. | No indication of carcinogenicity to humans (not listed by IARC). | It is used as a solvent, emollient, pharmaceutical agent, and sweetening agent. | Glycerin is commonly classified as an osmotic laxative but may act additionally or alternatively through its local irritant effects; it may also have lubricating and fecal softening actions. Glycerin suppositories usually work within 15 to 30 minutes. Liquids that dissolve other substances (solutes), generally solids, ... | 100 | 14.4 | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/753.sdf |
D00029 | Biotin | C10H16N2O3S | 171,548 | 244.31 | 0.3 | 104 | 298 | 3 | 4 | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 | Biotin is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a human metabolite, a Saccharomyces cer... | Biotin is necessary for the proper functioning of enzymes that transport carboxyl units and fix carbon dioxide, and is required for various metabolic functions, including gluconeogenesis, lipogenesis, fatty acid biosynthesis, propionate metabolism, and catabolism of branched-chain amino acids. | For nutritional supplementation, also for treating dietary shortage or imbalance. Treatment of multiple sclerosis | Biotin is a water-soluble B-complex vitamin which is composed of an ureido ring fused with a tetrahydrothiophene ring, which attaches a valeric acid substituent at one of its carbon atoms. Biotin is used in cell growth, the production of fatty acids, metabolism of fats, and amino acids. It plays a role in the Kreb cycl... | null | null | C:/Users/user/Desktop/Sem 9/DDP/Dataset_creation/SampleData/171548.sdf |
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