Molecule Name stringlengths 9 9 | SMILES stringlengths 22 88 | LogD float64 -2 5.2 ⌀ | KSOL float64 0 325 ⌀ | HLM CLint float64 0 2.59k ⌀ | MLM CLint float64 0 10.4k ⌀ | Caco-2 Permeability Papp A>B float64 0 51.4 ⌀ | Caco-2 Permeability Efflux float64 0.26 106 ⌀ | MPPB float64 0 87.6 ⌀ | MBPB float64 0 99.2 ⌀ | MGMB float64 0 61.8 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
E-0011635 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3cc(F)c(F)cc3n(C)c12 | null | null | null | 80.7 | null | null | 0.6 | null | null |
E-0011636 | Cn1c2ccc(OCCNC3CCOCC3)cc2c2nc3cnccc3nc21 | null | 210 | 16.3 | 452.9 | null | null | 21.1 | null | null |
E-0011637 | Cc1cc(-n2cccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 3.1 | 33.2 | 10.2 | 1,769.5 | null | null | 0.6 | null | null |
E-0011638 | Cc1cc(-n2ccnc2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 2.8 | 55.1 | 8.1 | 226.6 | null | null | 1.7 | null | null |
E-0011639 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccccc3nc21 | null | 132 | null | 1,484.7 | null | null | 3.4 | null | null |
E-0011640 | Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3cc21 | null | 178 | 13.9 | 642.4 | null | null | 16.7 | null | null |
E-0011641 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(Cl)c(Cl)cc3nc21 | null | null | null | 49.8 | null | null | 0.4 | null | null |
E-0011642 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc(-c3ccncc3)ccc21 | null | 146 | 12.2 | 345.3 | null | null | 4 | null | null |
E-0011643 | Cn1c2ccc(C(=O)NCCO)cc2c2nc3cnccc3cc21 | null | 134 | 13.7 | 720 | null | null | 10.6 | null | null |
E-0011644 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | null | 71.1 | null | 1,334.9 | null | null | 6.3 | null | null |
E-0011645 | Cn1c2ccc(OCCN3CCCCC3)cc2c2ccc(-c3ccncc3)cc21 | null | 106 | 35.5 | 300.3 | null | null | 1.3 | null | null |
E-0011646 | O=C1CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 2.6 | 61.1 | 2.4 | 527.7 | null | null | 4.8 | null | null |
E-0011647 | Cn1c(=O)ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 2.8 | 26.1 | 13.3 | 210.3 | null | null | 3.7 | null | null |
E-0011648 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1 | 3.3 | 49 | 20 | 1,447.9 | 14.28 | 0.41 | 2.8 | 0.6 | null |
E-0011649 | C[C@H](N)COc1ccc2c(c1)c1cc3ccccc3nc1n2C | null | 126 | null | 248.4 | null | null | 2.5 | null | null |
E-0011650 | Cc1c2ccncc2cc2c3cc(Oc4cccnc4)ccc3n(C)c12 | null | null | 213.7 | 893.9 | null | null | 0.1 | null | null |
E-0011651 | Cn1c2ccc(OCC(N)=O)cc2c2cc3ccncc3nc21 | null | 4.69 | 84.4 | 976.8 | null | null | 12.9 | null | null |
E-0011652 | Cc1c2ccncc2cc2c3ccccc3n(CCN(C)C)c12 | null | 121 | 93.5 | 1,419.5 | null | null | 1.3 | null | null |
E-0011653 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | null | 8.16 | 10.3 | 590.4 | null | null | 0.9 | null | null |
E-0011654 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccncc3nc21 | null | 123 | 35.3 | 1,295.3 | null | null | 6.7 | null | null |
E-0011655 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccccc3nc1n2C | null | 114 | null | 2,503.9 | null | null | 0.8 | null | null |
E-0011656 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(F)c(F)cc3nc21 | null | 114 | 19.3 | 306.1 | null | null | 2.2 | null | null |
E-0011657 | Cc1c2ccncc2cc2c3cc(Oc4ccc(N)nc4)ccc3n(C)c12 | null | null | 78.9 | 1,298.2 | null | null | null | null | null |
E-0011658 | CN1C(=O)CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 2.9 | 99.8 | 9 | 1,377.7 | null | null | 4.5 | null | null |
E-0011659 | COc1ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2n1 | 4.4 | 50 | 17.2 | 172.8 | null | null | 0.5 | null | null |
E-0011660 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccnnc3c2)c1 | 2.4 | 107 | 36.9 | 1,081.1 | null | null | 11 | null | null |
E-0011661 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)nc2cn1 | 2.5 | 102 | 11.8 | 500 | null | null | 18.9 | null | null |
E-0011662 | O=C1Cc2ccc(-c3ccc(O)cc3)cc2N1 | 2.5 | 94.2 | 41.2 | 364 | null | null | 4.7 | null | null |
E-0011663 | Oc1ccc(-c2ccc3ccncc3c2)cc1 | 3.6 | 0.907 | 72.8 | 1,409.5 | null | null | 1.1 | null | null |
E-0011664 | O=C1Cc2ccc(-c3cccc(O)c3)cc2N1 | 2.5 | 80.4 | 88.8 | 2,271 | null | null | 5.5 | null | null |
E-0011665 | CN1C(=O)Cc2ccc(-c3cccc(O)c3)cc21 | 2.6 | 73 | 128 | 2,282.9 | null | null | 4.3 | null | null |
E-0011666 | Oc1cccc(-c2ccc3ccncc3c2)c1 | 3.6 | 10.2 | 98.6 | 1,433.7 | null | null | 1.7 | null | null |
E-0011667 | COc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | null | 1.38 | 103 | 1,894.8 | null | null | 0.1 | null | null |
E-0011668 | CN(C)c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 | null | 0.43 | 84.8 | 4,090.6 | null | null | 0 | null | null |
E-0011669 | COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1 | 1.3 | 94.1 | 22 | 1,559.2 | null | null | 27.3 | null | null |
E-0011670 | COc1cccc(Nc2nccc(=O)[nH]2)c1 | 1.1 | 103 | 15.5 | 691 | null | null | 41.1 | null | null |
E-0011671 | Cc1cccc(Nc2nccc(=O)[nH]2)c1 | 1.5 | 97.4 | 21.4 | 666.4 | null | null | 30.1 | null | null |
E-0011672 | Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)ccc3n(C)c12 | null | 27.9 | null | 597.5 | null | null | 1.9 | null | null |
E-0011673 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCCCC1 | null | 138 | 44.6 | 1,088.5 | null | null | 0.2 | null | null |
E-0011674 | Cc1c2ccncc2cc2c3ccccc3n(CC3=NCCN3)c12 | null | 193 | 25.6 | 205.9 | null | null | 19.9 | null | null |
E-0011675 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCCCC3)c12 | null | 145 | 46.8 | 1,019.7 | null | null | 0.2 | null | null |
E-0011676 | Cc1c2ccncc2cc2c3ccccc3n(CCN3CCOCC3)c12 | null | 145 | 60.3 | 1,083.4 | null | null | 1.5 | null | null |
E-0011677 | Cn1c2ccc(OCCN)cc2c2nc3cnccc3nc21 | null | 146 | 15 | 266 | null | null | 32.8 | null | null |
E-0011678 | Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3nc21 | null | 116 | 23.6 | 1,400.4 | null | null | 5.3 | null | null |
E-0011679 | C[C@H](N)COc1ccc2c(c1)c1cc3ccncc3nc1n2C | null | 179 | 14.5 | 279 | null | null | 19 | null | null |
E-0011694 | Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1 | 4 | 0.13 | 127.6 | 3,063.2 | 14.8 | 0.7 | 0.6 | 0.22 | null |
E-0011695 | O=C1Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1 | 2.5 | 75 | 5.1 | 91.9 | null | null | 8.2 | null | null |
E-0011696 | CN1C(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21 | 2.6 | 85 | 6.9 | 881.9 | null | null | 5.2 | null | null |
E-0011697 | O=C1Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc2N1 | 2.5 | 74.8 | 6.9 | 186.2 | null | null | 12.4 | null | null |
E-0011698 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2nn1 | 2.4 | 91.8 | 15 | 649.4 | null | null | 9.1 | null | null |
E-0011699 | c1cc(OCCN2CCCCC2)cc(-c2ccc3ccncc3c2)c1 | 3.5 | 70.2 | 95.2 | 1,150.7 | null | null | 3.1 | null | null |
E-0011700 | CN1C(=O)Cc2ccc(-c3ccc(O)cc3)cc21 | 2.6 | 6.34 | 56.8 | 570.3 | null | null | 2.7 | null | null |
E-0011701 | Fc1ccc(-c2csc(Nc3ccc4ccccc4c3)n2)cc1 | null | 0.404 | 257.7 | 373.7 | null | null | 0 | null | null |
E-0011702 | Fc1ccc(-c2csc(Nc3ccncc3)n2)cc1 | 4.2 | 2.27 | 620.8 | 264 | null | null | 1.8 | null | null |
E-0011703 | COc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 | null | 0.0616 | 375.7 | 1,608.8 | null | null | 0.2 | null | null |
E-0011704 | CN(C)c1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | null | null | 114.6 | 2,771.7 | null | null | 0 | null | null |
E-0011705 | CN(C)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 | null | null | 185.6 | 1,234.3 | null | null | 0 | null | null |
E-0011706 | Nc1ccnc2cc(-c3ccccc3)nn12 | 3 | 103 | 659.3 | 2,141.8 | null | null | 4.5 | null | null |
E-0011753 | COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCOCC1 | null | 116 | 138.6 | 1,379.9 | null | null | 0.9 | null | null |
E-0011754 | CNCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 193 | null | 492.4 | null | null | 36.8 | null | null |
E-0011755 | CNCCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 231 | 9.2 | 204.3 | null | null | 4 | null | null |
E-0011756 | C[C@H](N)COc1ccc2c(c1)c1cc3cnccc3nc1n2C | null | 171 | null | 343.6 | null | null | 18.7 | null | null |
E-0011757 | Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3cnccc3nc21 | null | 204 | 17.9 | 1,032.7 | null | null | 7.9 | null | null |
E-0011758 | Cc1cc(-c2nccs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 3.3 | 43.3 | 9.6 | 1,273.3 | null | null | 0.1 | null | null |
E-0011759 | CN1C(=O)Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc21 | 2.2 | 78.4 | 15.2 | 814.4 | null | null | 6.7 | null | null |
E-0011760 | Cc1cc(C2(C#N)CC2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 2.8 | 47.1 | 6.5 | 1,260.2 | null | null | 0.8 | null | null |
E-0011761 | Cc1cc(C#N)cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12 | 3.3 | 50 | 25.9 | 1,145.5 | null | null | 1.3 | null | null |
E-0011762 | O=c1ccnc(Nc2cc(Cl)cc(Cl)c2)[nH]1 | 2.6 | 81.3 | 52.7 | 1,341.7 | null | null | 0.2 | null | null |
E-0011763 | O=c1ccnc(Nc2cccc(Cl)c2)[nH]1 | 1.7 | 82.6 | 27.6 | 587.2 | null | null | 13.4 | null | null |
E-0011764 | CN1CCN=C1COc1ccc2c(c1)c1cc3ccncc3nc1n2C | null | 174 | 15.8 | 388.9 | null | null | 14.1 | null | null |
E-0011765 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc4c(cc3nc21)OCO4 | null | 145 | 13.9 | 254.4 | null | null | 1.7 | null | null |
E-0011766 | Cn1c2ccc(OCC(N)=O)cc2c2cc3cnccc3nc21 | null | 131 | 55.1 | 2,447.6 | null | null | 5.1 | null | null |
E-0011791 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 1.7 | 6.94 | 18.6 | 708.9 | 1.65 | 23.6 | null | null | null |
E-0011802 | Cc1cc(C#N)cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12 | 4.3 | 1.39 | 73.1 | 572.8 | null | null | 0.1 | null | null |
E-0011803 | COCCNC(=O)c1ccc2c(c1)c1cc(C#N)cc(C)c1n2C | 3.1 | 2.48 | 163.1 | 753.7 | null | null | 2 | null | null |
E-0011804 | COc1cc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1 | 4 | 1.6 | 76.8 | 315.8 | null | null | 0.2 | null | null |
E-0011805 | Nc1cc(C2CC2)nc2cc(-c3ccccc3)nn12 | 3.8 | 8.2 | 276.9 | 776 | null | null | 1.2 | null | null |
E-0011806 | COc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1 | 4.8 | 0.1 | 22.7 | 169.2 | null | null | 0 | null | null |
E-0011807 | COc1cccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)c1 | 3.8 | 0.5 | 43.3 | 314.9 | null | null | 0.1 | null | null |
E-0011808 | COC(=O)c1n[nH]cc1Nc1ccccc1 | 1.5 | 74.3 | 382 | 1,096.3 | null | null | 21.1 | null | null |
E-0011833 | CC(C)c1cc(N)n2nc(-c3ccccc3)cc2n1 | 3.9 | 17.1 | 295.9 | 4,604.6 | null | null | null | null | null |
E-0011834 | C#Cc1cc(N)n2nc(-c3ccccc3)cc2n1 | 3.2 | 33 | 165 | 1,488 | null | null | null | null | null |
E-0011835 | COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N)n2n1 | 4.5 | 0.146 | 48 | 1,041.1 | null | null | null | null | null |
E-0011836 | COC(=O)c1nn(Cc2ccccc2)cc1N | 1.1 | 100 | 8.2 | 46.7 | null | null | null | null | null |
E-0011837 | COC(=O)c1c(N)cnn1Cc1ccccc1 | 1.7 | 93 | 19.8 | 91.2 | null | null | null | null | null |
E-0011838 | Cc1cc(-c2cnccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 2.8 | 78.6 | 9.2 | 1,125.1 | null | null | null | null | null |
E-0011839 | Cc1cc(-c2cncs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 3.3 | 64.1 | 10.2 | 532.2 | null | null | null | null | null |
E-0011840 | Cc1cc(C#N)cc2c3cc(OCCNC4CCC(F)(F)CC4)ccc3n(C)c12 | 3.9 | 5.7 | 56.5 | 1,019.4 | null | null | null | null | null |
E-0011841 | Cc1c2ccncc2cc2c3cc(OCC4CNC4)ccc3n(C)c12 | 1.1 | 58.2 | 4.3 | 212 | null | null | null | null | null |
E-0011842 | Cc1c2ccncc2cc2c3cc(OC4CCNC4)ccc3n(C)c12 | 1.7 | 67.8 | 3.2 | 374.5 | null | null | null | null | null |
E-0011863 | COC(=O)c1n[nH]cc1N(C)C | 0.2 | 68.7 | 8.2 | 38.4 | null | null | null | null | null |
E-0011864 | Fc1ccc(-c2csc(Nc3cccc(N4CCOCC4)c3)n2)cc1 | null | 0.14 | 220.8 | 1,413.3 | null | null | null | null | null |
E-0011865 | Nc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12 | 5 | 0.46 | 26.6 | 74.6 | null | null | null | null | null |
E-0011866 | CCCc1cc(N)n2nc(-c3ccccc3)cc2n1 | 4.1 | 6.49 | 245.1 | 4,504.6 | null | null | null | null | null |
E-0011867 | CN(C)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 5 | 0.61 | 114.3 | 2,393.7 | null | null | null | null | null |
E-0011868 | Cc1cc2nc(-c3ccccc3)cc(N)n2n1 | 3.1 | 29.6 | 277.8 | 2,133.6 | null | null | null | null | null |
E-0011869 | COc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1 | 4.9 | 0.02 | 932.1 | 257.8 | null | null | null | null | null |
E-0011870 | COc1cccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)c1 | 4.1 | 0.02 | 50.4 | 600.6 | null | null | null | null | null |
E-0011871 | OCCNc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12 | 4.3 | 0.93 | 41 | 376.8 | null | null | null | null | null |
E-0011872 | O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)cc2)CC1 | 3.8 | 0.39 | 8.9 | 166.2 | 25.96 | 0.9 | null | null | null |
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