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-0011189 | C[C@H](NC(=O)c1ccc2c(c1)c1cc(C(=O)N[C@@H](C)C(N)=O)ccc1n2C)C(N)=O | null | 153 | null | null | null | null | 52.4 | null | null |
E-0011190 | Cc1c2ccncc2cc2c3cc(OCC[C@@H](C)N)ccc3n(C)c12 | null | 182 | 14 | 193.9 | null | null | 1.5 | null | null |
E-0011191 | COc1ccc2c(c1)c1cc(NC(=O)NCCN(C)C)nc(C)c1n2C | null | 146 | 22 | 304.7 | null | null | 14.9 | null | null |
E-0011195 | NC(=O)CCN1C(=O)Cc2c1ccc1ccccc21 | null | 189 | 9.6 | 379 | null | null | 19.4 | null | null |
E-0011210 | Cc1c2ccncc2cc2c3cc(OCC[C@H](C)N)ccc3n(C)c12 | null | 165 | 17.1 | 236.2 | null | null | 1.5 | null | null |
E-0011211 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)Nc4ccccn4)ccc3n(C)c12 | null | null | 148.1 | 1,513.3 | null | null | null | null | null |
E-0011212 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | null | 196 | null | 1,577.6 | null | null | 12.6 | null | null |
E-0011213 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | null | 218 | null | 361.5 | null | null | 3.5 | null | null |
E-0011214 | CC(=O)N[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 74.3 | 30.8 | 653.2 | null | null | 13.4 | null | null |
E-0011215 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(N)=O)ccc3n(C)c12 | null | null | 20.4 | 491.5 | null | null | 0.8 | null | null |
E-0011216 | NC(=O)Cn1ccc2ccc(-c3ccccc3)cc21 | null | 42.2 | 44.2 | 1,073.4 | null | null | 2.5 | null | null |
E-0011217 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | null | 214 | null | 387.8 | null | null | 40.3 | null | null |
E-0011219 | Cc1c2ccncc2cc2c3cc(OCCC(C)(C)N)ccc3n(C)c12 | null | 231 | null | 130.6 | null | null | 2.3 | null | null |
E-0011225 | Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC(N)=O)ccc3n(C)c12 | null | 167 | 15.3 | 166.2 | null | null | 44.5 | null | null |
E-0011226 | CCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 228 | null | 279.6 | null | null | 2.5 | null | null |
E-0011227 | CN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 204 | null | 265.2 | null | null | 3.6 | null | null |
E-0011232 | CCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 153 | 15.4 | 240.6 | null | null | 2.6 | null | null |
E-0011233 | COCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 167 | 17.1 | 239 | null | null | 1.7 | null | null |
E-0011234 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NCC(F)F)ccc3n(C)c12 | null | 65.6 | 54.2 | 1,418.1 | null | null | 2.3 | null | null |
E-0011235 | Cc1nc(C(N)=O)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | null | 190 | null | 383.3 | null | null | 23 | null | null |
E-0011236 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N)ccc3n(C)c12 | null | 111 | 16 | 156.6 | null | null | 3.3 | null | null |
E-0011240 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN)ccc3n(C)c12 | null | 173 | 27.9 | 245.5 | null | null | 6.6 | null | null |
E-0011241 | Cn1c2ccc(OCC3=NCCN3)cc2c2cc(C(N)=O)ccc21 | null | 211 | null | 914.5 | null | null | 34.1 | null | null |
E-0011242 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN)ccc3n(C)c12 | null | 210 | 16 | 444.9 | null | null | 5.3 | null | null |
E-0011243 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(C)C)ccc3n(C)c12 | null | 206 | null | 175.4 | null | null | 1.2 | null | null |
E-0011246 | Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccccc3)ccc21 | null | null | 77.6 | 435.7 | null | null | null | null | null |
E-0011247 | C[C@H](N)COc1ccc2c(c1)c1cc(C(N)=O)ccc1n2C | null | 212 | null | 1,377.7 | null | null | 24.2 | null | null |
E-0011248 | Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccncc3)ccc21 | null | null | 19.6 | 265 | null | null | 0.3 | null | null |
E-0011249 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N)ccc3n(C)c12 | null | 176 | 10.4 | 264.8 | null | null | 7.7 | null | null |
E-0011250 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)O)ccc3n(C)c12 | null | 144 | 42.2 | 729.6 | null | null | 1.6 | null | null |
E-0011251 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN(C)C)ccc3n(C)c12 | null | 232 | 28.2 | 1,401 | null | null | 6 | null | null |
E-0011252 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)O)ccc3n(C)c12 | null | 83.9 | 39.2 | 721.4 | null | null | 2.6 | null | null |
E-0011253 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 228 | 16.8 | 346.6 | null | null | 24 | null | null |
E-0011255 | COC[C@H](C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 125 | 92.3 | 1,409.6 | null | null | 0.9 | null | null |
E-0011256 | Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3nc21 | null | 0.19 | 23.2 | 1,132.5 | null | null | 5.9 | null | null |
E-0011259 | NCCCNc1nc(NC(=O)OCCCN)cc2c(-c3ccnc(N4CCNCC4)c3)cccc12 | null | 174 | null | 61.1 | null | null | 14.1 | null | null |
E-0011261 | Cc1nc(CCC(=O)Nc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | null | 215 | 22.3 | 1,061.3 | null | null | null | null | null |
E-0011262 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CO)ccc3n(C)c12 | null | 123 | 35.7 | 1,377.9 | null | null | null | null | null |
E-0011263 | Cc1c2ccnc(C(=O)NCC(N)=O)c2cc2c3ccccc3n(C)c12 | null | null | 34.2 | 835.3 | null | null | null | null | null |
E-0011264 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CO)ccc3n(C)c12 | null | 91.1 | 41.7 | 1,249.3 | null | null | null | null | null |
E-0011265 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccccc3n(C)c12 | null | 132 | 11.3 | 2,626.3 | null | null | null | null | null |
E-0011266 | Cc1nc(CCCNc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | null | 186 | 44.2 | 1,740.2 | null | null | 7.2 | null | null |
E-0011267 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3cccnc3)cc1n2C | null | 151 | null | 97.8 | null | null | 0.7 | null | null |
E-0011268 | Cc1c2ccccc2cc2c3cc(OC[C@H](C)N)ccc3n(C)c12 | null | null | null | 70.4 | null | null | null | null | null |
E-0011270 | C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccncc3)ccc1n2C | null | 23.3 | null | 190.1 | null | null | 0.8 | null | null |
E-0011271 | Cc1c2ccccc2cc2c3cc(OCC4=NCCN4)ccc3n(C)c12 | null | 24.9 | 8.7 | 658.4 | null | null | null | null | null |
E-0011272 | Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3cccnc3)cc21 | null | null | null | 146.7 | null | null | 1.8 | null | null |
E-0011273 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3ccccc3n(C)c12 | null | null | null | 441.4 | null | null | 1.9 | null | null |
E-0011276 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3ccncc3)cc1n2C | null | 146 | null | 104 | null | null | 0.7 | null | null |
E-0011277 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N(C)C)ccc3n(C)c12 | null | 152 | 12.2 | 263.2 | null | null | 3.5 | null | null |
E-0011278 | Cn1c2ccc(OCC(N)=O)cc2c2ccc(-c3ccncc3)cc21 | null | 174 | null | null | null | null | 22.6 | null | null |
E-0011279 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN(C)C)ccc3n(C)c12 | null | 171 | 11.3 | 456.7 | null | null | 3.9 | null | null |
E-0011280 | Cn1c2ccc(OCC(N)=O)cc2c2nc3ccccc3nc21 | null | null | 120.4 | 288.6 | null | null | 0.9 | null | null |
E-0011282 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3ccccc3nc21 | null | 157 | 17.6 | 1,648.1 | null | null | 1.2 | null | null |
E-0011283 | CCN(CC)CCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 190 | 10.1 | 535.2 | null | null | 22.3 | null | null |
E-0011285 | Cc1c2ccncc2cc2c3cc(C(=O)NCC(N)=O)ccc3n(C)c12 | null | 3.28 | 16.9 | 793.4 | null | null | 29.7 | null | null |
E-0011286 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n(C)c12 | null | 0.292 | 17.9 | 774.6 | null | null | 60 | null | null |
E-0011287 | Cc1c2ccccc2cc2c3cc(OCC(N)=O)ccc3n(C)c12 | null | null | 19.2 | 99.3 | null | null | 2.3 | null | null |
E-0011288 | Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)C(N)=O)ccc3n(C)c12 | null | 6.22 | 15.3 | 613.7 | null | null | 3.4 | null | null |
E-0011289 | COC(C)(C)CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 71.6 | 101.6 | 1,604 | null | null | 1.1 | null | null |
E-0011290 | CCN(CC)CCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 165 | 10.8 | 569.9 | null | null | 16.6 | null | null |
E-0011291 | Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3cc21 | null | 5.72 | 41.2 | 1,661.1 | null | null | 1.7 | null | null |
E-0011292 | Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3cc21 | null | 131 | 12 | 661.2 | null | null | 6.2 | null | null |
E-0011293 | Cn1c2ccc(C(=O)NCCO)cc2c2nc3ccccc3nc21 | null | null | 17.5 | 394.3 | null | null | 1.8 | null | null |
E-0011294 | COC1CCN(CCOc2ccc3c(c2)c2nc4cnccc4nc2n3C)CC1 | null | 209 | 19.3 | 550.1 | null | null | 15.3 | null | null |
E-0011295 | Cn1c2ccc(OCCN3CCC(F)CC3)cc2c2nc3cnccc3nc21 | null | 126 | 44.7 | 1,091.5 | null | null | 4.3 | null | null |
E-0011296 | CN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 196 | 20.7 | 520.5 | null | null | 38.1 | null | null |
E-0011297 | Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N(C)C)ccc3n(C)c12 | null | 156 | 16.3 | 300.4 | null | null | 8.2 | null | null |
E-0011298 | Cc1c2ccncc2cc2c3cc(C(=O)NCCOC(C)(C)C)ccc3n(C)c12 | null | null | 273.2 | 7,870.9 | null | null | 2.3 | null | null |
E-0011299 | COCC(C)(C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C | null | 18.2 | 481.1 | 8,093.2 | null | null | 0.5 | null | null |
E-0011300 | Cn1c2ccc(OCCN3CCCC3)cc2c2nc3cnccc3nc21 | null | 238 | 10.5 | 594.2 | null | null | 22.3 | null | null |
E-0011301 | Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3cc21 | null | 133 | 14.9 | 1,345.8 | null | null | 7.1 | null | null |
E-0011302 | Cn1c2ccc(OCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | null | 206 | 18.3 | 597.5 | null | null | 10.3 | null | null |
E-0011303 | Cn1c2ccc(OCCCCN3CCCCC3)cc2c2nc3cnccc3nc21 | null | 197 | 20.4 | 802.8 | null | null | 13.5 | null | null |
E-0011304 | C[C@H](N)COc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2C | null | null | null | 46.7 | null | null | null | null | null |
E-0011305 | COc1cccc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 2.7 | 56.6 | 23.3 | 4,514.3 | null | null | 2.2 | null | null |
E-0011306 | COc1cncc(-c2cn(C)c3ccc(OCCCN4CCCC4)cc23)c1 | 2.1 | 73 | 19.6 | 2,654.8 | null | null | 8.4 | null | null |
E-0011307 | C[C@H](N)COc1ccc2c(c1)c1ccc(-c3ccccc3)cc1n2C | null | null | null | null | null | null | 0.2 | null | null |
E-0011308 | CC(C)N[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 175 | 17.9 | 821.9 | null | null | 22.8 | null | null |
E-0011309 | CN1CCN=C1COc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 208 | 12.2 | 459.5 | null | null | 26.6 | null | null |
E-0011310 | CCCN[C@@H](C)COc1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 202 | 11.2 | 704.4 | null | null | 21.6 | null | null |
E-0011311 | Cn1c2ccc(OCCCN3CCCC3)cc2c2nc3cnccc3nc21 | null | 210 | 12.4 | 661.1 | null | null | 26.9 | null | null |
E-0011312 | Cn1c2ccc(OCCCCN3CCCC3)cc2c2nc3cnccc3nc21 | null | 220 | 13.5 | 747.4 | null | null | 17.1 | null | null |
E-0011313 | C[C@@H](COc1ccc2c(c1)c1nc3cnccc3nc1n2C)N1CCCCC1 | null | 207 | 18.7 | 964.7 | null | null | 20.8 | null | null |
E-0011314 | C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3cc1n2C | null | 236 | 8.9 | 300.3 | null | null | 20.4 | null | null |
E-0011315 | Cn1c2ccc(OC[C@@H]3CCCN3)cc2c2nc3cnccc3nc21 | null | 227 | null | 428.3 | null | null | 26.4 | null | null |
E-0011316 | Cn1cc(-c2cccnc2)c2cc(OCCCN3CCCC3)ccc21 | 1.9 | 55 | 22.9 | 4,087.9 | null | null | 14.2 | null | null |
E-0011317 | Cc1cc(C#N)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 2.9 | 44 | 14.8 | 636.5 | null | null | 1.9 | null | null |
E-0011335 | Cc1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1 | 3 | 10.4 | 10 | 715.3 | 20.21 | 1.39 | null | null | null |
E-0011365 | COc1cccc(Nc2nc(-c3ccccc3)cs2)c1 | null | 5.09 | 151.6 | 2,121.2 | 2.02 | 1.15 | null | null | null |
E-0011366 | COc1ccc(-c2csc(Nc3ccccn3)n2)cc1 | 4.3 | null | 101.2 | 2,157.8 | 12.29 | 0.48 | null | null | null |
E-0011626 | Cc1c2ccncc2cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12 | null | null | 79.5 | 833.2 | null | null | 0.3 | null | null |
E-0011627 | Cc1c2ccncc2cc2c3cc(Oc4cccc(N)n4)ccc3n(C)c12 | null | null | 152.4 | 792.2 | null | null | 0.4 | null | null |
E-0011628 | Cc1c2ccncc2cc2c3cc(Oc4ccccn4)ccc3n(C)c12 | null | null | 394.8 | 808.7 | null | null | 1.4 | null | null |
E-0011629 | COCCNC(=O)c1ccc2c(c1)c1nc3cnccc3nc1n2C | null | 4.29 | 12 | 622.8 | null | null | 12 | null | null |
E-0011630 | Cc1c2ccncc2cc2c3cc(Oc4ccncc4)ccc3n(C)c12 | null | null | 128 | 492.1 | null | null | 0.6 | null | null |
E-0011631 | Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12 | null | 3.67 | 15.4 | 937.8 | null | null | 1.3 | null | null |
E-0011632 | Cn1c2ccc(OCCNC3CCC(F)(F)CC3)cc2c2nc3cnccc3nc21 | null | 168 | 34.3 | 718.4 | null | null | 3.7 | null | null |
E-0011633 | Cc1c2ccnc(C(=O)NCCN)c2cc2c3cc(F)ccc3n(C)c12 | null | null | null | 316.9 | null | null | 1.8 | null | null |
E-0011634 | Cn1c2ccc(OCC(N)=O)cc2c2cc3ccccc3nc21 | null | null | 81.5 | 494.5 | null | null | 1.7 | null | null |
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