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-0012170
|
CC(C)c1ccc(CNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
| null | 0.03
| 14.3
| 974.4
| null | null | null | null | null |
E-0012171
|
CC(C)c1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1
| 3.9
| 0.21
| 33.9
| 2,458.9
| 20.35
| 1.25
| null | null | null |
E-0012172
|
C[C@H](Nc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1
| 3.9
| 2.13
| 6.4
| 55
| 14.52
| 0.86
| null | null | null |
E-0012173
|
C[C@H](Nc1cc(-c2ccccc2)[nH]c(=O)n1)c1ccccc1
| 2.7
| 34.6
| 0
| 122.4
| 22.03
| 1.71
| null | null | null |
E-0012181
|
NC(=O)Cc1ccc(Nc2nccc(-c3cccc(S(N)(=O)=O)c3)n2)cc1
| 1.2
| 25.3
| 9.3
| 190
| 0.52
| 73.05
| null | null | null |
E-0012182
|
Fc1cccc(-c2ccnc(Nc3ccc(CN4CCNCC4)cc3)n2)c1
| 1.9
| 53.2
| 0
| 555.4
| 5.27
| 0.83
| null | null | null |
E-0012183
|
Fc1cccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)c1
| 4.1
| 0.98
| 70.8
| 4,001.4
| 6.57
| 0.96
| 0.8
| 0.21
| null |
E-0012184
|
Fc1cc(F)cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 4.3
| 0.9
| 54
| 1,291.2
| 6.8
| 0.58
| null | null | null |
E-0012185
|
O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)cn2)CC1
| 2.6
| 61
| 11.8
| 399.4
| 27.63
| 0.9
| null | null | null |
E-0012186
|
COc1ccc(-c2cc(NCc3ccc(C)cc3)nc(=O)[nH]2)cc1
| 3.2
| 0.21
| 111
| 330.4
| 14.16
| 2.43
| null | null | null |
E-0012187
|
C[C@@H](Nc1cc(-c2ccccc2)[nH]c(=O)n1)c1ccccc1
| 2.7
| 73.4
| 1.2
| 43.6
| 22.05
| 1.57
| null | null | null |
E-0012188
|
CC(C)(Nc1cc(-c2ccccc2)[nH]c(=O)n1)c1ccccc1
| 2.9
| 20.2
| 0.2
| 103.7
| 22.61
| 1.68
| null | null | null |
E-0012189
|
O=c1nc(NC2(c3ccccc3)CC2)cc(-c2ccccc2)[nH]1
| 2.7
| 22.7
| 0
| 62.7
| 18.84
| 2.05
| null | null | null |
E-0012190
|
O=c1nc(NCc2ccccn2)cc(-c2ccccc2)[nH]1
| 1.4
| 91
| 0
| 41.7
| 7.46
| 3.79
| null | null | null |
E-0012191
|
Cc1ccc2[nH]nc(C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)c2c1
| null | 7.93
| 12.4
| 173.1
| 16.03
| 0.8
| 0.3
| 0.17
| null |
E-0012192
|
Cc1ccc2[nH]nc(C(=O)N3CCC(NCc4ccc(Cl)cc4)CC3)c2c1
| null | 23
| 21.2
| 874.3
| 25.98
| 0.69
| null | null | null |
E-0012193
|
Cc1ccc2[nH]nc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2c1
| null | 1.37
| 37.1
| 911.6
| 19.98
| 0.73
| null | null | null |
E-0012194
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C)(CO)C4)cc3)CC2)c2cccnc21
| 0.2
| 56.4
| 2.6
| 6.3
| 1.9
| 10.08
| null | null | null |
E-0012195
|
COCC1(C)CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1
| 1.1
| 56.4
| 3.4
| 120
| 19.44
| 1.57
| null | null | null |
E-0012196
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(CCO5)C4)cc3)CC2)c2cccnc21
| 1.3
| 68.9
| 0
| 79.9
| 23.51
| 1.36
| null | null | null |
E-0012197
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(COC5)C4)cc3)CC2)c2cccnc21
| 0.9
| 50
| 0
| 61
| 14.22
| 2.26
| null | null | null |
E-0012198
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(CCCO5)C4)cc3)CC2)c2cccnc21
| 1.5
| 61.5
| 6.5
| 69.9
| 26.95
| 1.3
| 73
| 80
| null |
E-0012200
|
C[C@@H](Nc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1
| 4.1
| 12.6
| 5.2
| 36.9
| 17.38
| 0.68
| null | null | null |
E-0012201
|
O=c1cc(-c2ccccc2)nc(NC2(c3ccccc3)CC2)[nH]1
| 3.8
| 2.91
| 4.7
| 528
| 18.76
| 0.77
| null | null | null |
E-0012202
|
O=c1cc(-c2ccccc2)nc(NCc2ccccn2)[nH]1
| 2.5
| 85.8
| 8.4
| 702.6
| 38.14
| 1.03
| null | null | null |
E-0012203
|
O=c1ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2[nH]1
| 2.7
| 51.6
| 5.9
| 114.8
| 33.64
| 0.79
| null | null | null |
E-0012205
|
N#Cc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 3.2
| 20.4
| 134.6
| 3,825.9
| 31.42
| 0.78
| null | null | null |
E-0012206
|
Clc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 4.4
| 1.88
| 58.6
| 1,688.1
| 6.53
| 0.6
| null | null | null |
E-0012207
|
COc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 3.8
| 6.55
| 87.9
| 4,097.2
| 22.42
| 0.74
| null | null | null |
E-0012208
|
CN(C)CCOc1cccc(Nc2nc(-c3ccccc3)cs2)c1
| 3.5
| 70.2
| 56.2
| 4,128.3
| 5.95
| 0.59
| null | null | null |
E-0012209
|
N#CCNC1CCN(C(=O)c2n[nH]c3ccccc23)CC1
| 0.6
| 89.9
| 4.1
| 40.2
| 27.14
| 1.04
| null | null | null |
E-0012210
|
CC(=O)Nc1ccc(Nc2cc(N)n3nccc3n2)cc1
| 1.4
| 84.3
| 9.6
| 191.1
| 9.87
| 3.21
| null | null | null |
E-0012212
|
CN1CCC(c2ccc(Nc3cc(N)n4nccc4n3)cc2)CC1
| 1.1
| 71.8
| 0
| 143.8
| 22.63
| 1.21
| null | null | null |
E-0012213
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CCC4)cc3)CC2)c2ccccc21
| 1.1
| 84.9
| 0
| null | 23.01
| 0.8
| null | null | null |
E-0012214
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(F)C4)cc3)CC2)c2ccccc21
| 2.7
| 83.8
| 51.3
| null | 30.25
| 0.71
| null | null | null |
E-0012215
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C(F)(F)F)C4)cc3)CC2)c2ccccc21
| null | 6.41
| 258.7
| null | 15.86
| 1.19
| null | null | null |
E-0012216
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(CO)C4)cc3)CC2)c2ccccc21
| 0.7
| 27.2
| 18.5
| null | 2.96
| 14.85
| null | null | null |
E-0012217
|
COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cc2)C1
| 1.4
| 59.6
| 51.2
| null | 23
| 1.3
| null | null | null |
E-0012218
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C)(CO)C4)cc3)CC2)c2ccccc21
| 0.9
| 61.6
| 26.4
| null | 2.49
| 10.25
| null | null | null |
E-0012219
|
COCC1(C)CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cc2)C1
| 1.8
| 61.8
| 102.2
| null | 21.05
| 0.9
| null | null | null |
E-0012220
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(COC5)C4)cc3)CC2)c2ccccc21
| 1.5
| 72.6
| 31.7
| null | 17.65
| 1.29
| null | null | null |
E-0012221
|
Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(CCCCO5)C4)cc3)CC2)c2ccccc21
| 2.9
| 46.6
| 216
| null | 18.9
| 0.96
| null | null | null |
E-0012222
|
O=C(c1cc[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1
| 2.6
| 56
| 5
| 2,506.5
| 47.1
| 0.6
| null | null | null |
E-0012223
|
O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
| null | 0.82
| 33.2
| 616.6
| 34.15
| 0.69
| null | null | null |
E-0012228
|
COc1ccc2[nH]c3c(=O)n(CC[C@H](C)N4CCCCC4)ccc3c2c1
| 1.8
| 61.4
| 19.1
| 143.9
| 30.13
| 0.82
| null | null | null |
E-0012229
|
COc1ccc2[nH]c3c(=O)n(CC[C@@H](C)N4CCCCC4)ccc3c2c1
| 1.8
| 65.4
| 20.9
| 277.7
| 28.41
| 0.86
| null | null | null |
E-0012230
|
COc1ccc2c(c1)c1cc[nH]c(=O)c1n2CC(C)CN1CCCCC1
| 2.1
| 60.7
| 67.8
| 2,066.2
| 25.21
| 1.01
| null | null | null |
E-0012231
|
O=C1CCc2ccc(-c3ccc(OCCN4CCCCC4)cn3)cc2N1
| 1.9
| 58.4
| 0
| 67
| 36.11
| 0.92
| null | null | null |
E-0012232
|
FC(F)(F)c1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 4.4
| 0.79
| 58.4
| 1,410.1
| 3.67
| 0.86
| null | null | null |
E-0012233
|
FC(F)(F)Oc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1
| 4.7
| 0.36
| 63.9
| 1,006.1
| null | null | null | null | null |
E-0012234
|
Cc1c[nH]nc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
| 2.9
| null | 5.6
| 519.5
| 43.68
| 0.65
| null | null | null |
E-0012235
|
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1
| 4.1
| null | 0
| 133.7
| null | null | null | null | null |
E-0012236
|
COc1cccc2[nH]c3c(=O)n(CCCN4CCCCC4)ccc3c12
| 1.9
| 80.9
| 13.2
| 105.5
| 32.5
| 0.9
| 21.3
| 2.8
| null |
E-0012237
|
O=c1c2[nH]c3cc(OC(F)(F)F)ccc3c2ccn1CCCN1CCCCC1
| 3.2
| 41.6
| 6.3
| 58.1
| 11.2
| 0.9
| null | null | null |
E-0012238
|
COc1ccc2[nH]c3c(=O)n(CCCN4CCCCC4)ccc3c2c1
| 1.7
| 78.2
| 34.4
| 193.7
| 33.7
| 0.9
| null | null | null |
E-0012239
|
CCc1ccc(CNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
| 3.5
| 0.158
| 39.4
| 1,973.2
| null | null | null | null | null |
E-0012240
|
CCc1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1
| null | 1.6
| 27
| 2,260.2
| 29.6
| 1.2
| null | null | null |
E-0012241
|
CN(C)c1c[nH]nc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
| 2.6
| 96.6
| 19
| 565.6
| 44.3
| 0.7
| null | null | null |
E-0012242
|
Cn1nc2ccccc2c1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
| 3.9
| 0.882
| 21.3
| 289.6
| 22.2
| 0.8
| null | null | null |
E-0012243
|
CN1CCN(c2ccc(Nc3cc(N)n4nccc4n3)cc2)CC1
| 1.4
| 107
| 0
| 302.6
| 32.7
| 1
| null | null | null |
E-0012244
|
N#Cc1ccc(OC2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1
| 3.2
| 1.99
| 3.5
| 140
| 41.8
| 0.8
| null | null | null |
E-0012245
|
N#Cc1ccc(CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1
| 2.6
| 7.85
| 13.9
| 256.8
| 46.3
| 1
| null | null | null |
E-0012246
|
Nc1cc2oc(=O)[nH]c2cc1-n1cc(OCCN2CCCCC2)cn1
| 0.4
| 94.7
| 0.1
| 23.3
| 11.1
| 1.5
| null | null | null |
E-0012247
|
CN1CCC(Cc2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2)CC1
| 3.3
| 48.2
| 13.5
| 2,170.3
| 2.2
| 0.8
| null | null | null |
E-0012248
|
O=C1CCc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2N1
| 1.6
| 82.4
| 6.2
| 409.5
| 33.4
| 1
| null | null | null |
E-0012249
|
Fc1cc(-c2ccnc(Nc3ccc(C4CCNCC4)cc3)n2)cc(N2CCOCC2)c1
| 1.6
| 22.1
| 4.9
| 211
| 2.4
| 1.3
| null | null | null |
E-0012250
|
Fc1cc(-c2ccnc(Nc3cccc(C4CCNCC4)c3)n2)cc(N2CCOCC2)c1
| 1.7
| 38.8
| 2.5
| 1,516.8
| 1
| 3.6
| null | null | null |
E-0012251
|
NC(=O)Cc1cccc(Nc2nccc(-c3cccc(OC(F)(F)F)c3)n2)c1
| 4
| 0.172
| 65.7
| 838.8
| 9.2
| 1
| null | null | null |
E-0012252
|
NC(=O)Cc1cccc(Nc2nccc(-c3cccnc3)n2)c1
| 1.5
| 72
| 94.9
| 720.7
| 26.2
| 1.1
| 12.8
| 12.6
| null |
E-0012253
|
NC(=O)Cc1ccc(Nc2nccc(-c3cccc(F)c3)n2)cc1
| 2.8
| 4.85
| 60.2
| 600.3
| 38.1
| 1
| null | null | null |
E-0012254
|
COc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1
| 2.8
| 7.64
| 172.9
| 754.5
| 29
| 1
| null | null | null |
E-0012255
|
N#Cc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1
| 2.3
| 13
| 22
| 342.6
| 28.6
| 1.3
| null | null | null |
E-0012256
|
NC(=O)Cc1ccc(Nc2nccc(-c3cccc(OC(F)(F)F)c3)n2)cc1
| 3.7
| 1.78
| 24.9
| 312.7
| 11.4
| 1
| null | null | null |
E-0012257
|
NC(=O)Cc1ccc(Nc2nccc(-c3cccnc3)n2)cc1
| 1.4
| 95
| 22.5
| 779.4
| 21.4
| 1.6
| null | null | null |
E-0012262
|
COC1CN(Cc2ccc(N3C[C@H]4C[C@@H](C3)N4C(=O)c3cn(C)c4ccccc34)cc2)C1
| 2.1
| 100
| 51.8
| 1,267.4
| 25.77
| 1.21
| 9
| null | null |
E-0012273
|
COc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCCCC3)cnc12
| 1.7
| 59.8
| null | null | null | null | 38.3
| null | null |
E-0012334
|
O=C(c1cccc2[nH]cnc12)N1CCC(Oc2ccc(Cl)cc2)CC1
| 3.3
| 254
| 0
| 54.9
| 15.93
| 0.56
| 3.9
| 0.74
| null |
E-0012422
|
Cc1[nH]nc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1C(F)(F)F
| null | null | 3.9
| 104.5
| null | null | null | null | null |
E-0012473
|
CCCc1ccc2c(N)c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)sc2n1
| null | null | 58.3
| 311.2
| null | null | null | null | null |
E-0012490
|
CCOc1ccccc1-c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n[nH]1
| null | 0.74
| 40.9
| 692.8
| null | null | null | null | null |
E-0012535
|
Cn1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc21
| null | 0.2
| 27.9
| 331.6
| 7.72
| 1.28
| null | null | null |
E-0012603
|
Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
| null | 0.88
| 0
| 114.1
| null | null | null | null | null |
E-0012605
|
O=C(c1cc(-c2ccccc2C(F)(F)F)n[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1
| null | 0.33
| 2.4
| 242.7
| null | null | null | null | null |
E-0012609
|
COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)cc1OC
| null | 0.47
| 21.4
| 1,136.6
| null | null | null | null | null |
E-0012623
|
COc1ccccc1-c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)[nH]n1
| null | 2.24
| 11.3
| 203
| null | null | null | null | null |
E-0012664
|
COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)c(OC)c1
| null | 0.55
| 4.8
| 1,200.2
| 0.05
| 1.73
| null | 0.04
| null |
E-0012712
|
COc1cccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]n2)c1
| null | 0.22
| 14
| 170.6
| null | null | null | null | null |
E-0012754
|
COc1ccc2[nH]c3c(=O)n(C[C@@H](C)CN4CCCCC4)ccc3c2c1
| 2.2
| 59
| 15.8
| 586.7
| 30.82
| 0.8
| null | null | null |
E-0012755
|
COc1ccc2[nH]c3c(=O)n(C[C@H](C)CN4CCCCC4)ccc3c2c1
| 2.2
| 68.2
| 15.6
| 445.1
| 27.07
| 0.81
| null | null | null |
E-0012756
|
O=c1c2[nH]c3cc(Cl)ccc3c2ccn1CCCN1CCCCC1
| 2.7
| 54.4
| 4.4
| 189.9
| 18.25
| 0.68
| 2.7
| 0.4
| null |
E-0012757
|
COc1ccc2[nH]c3c(=O)n([C@H](C)CCN4CCCCC4)cnc3c2c1
| 1.8
| 63.4
| 3.8
| 171
| 29.83
| 1.06
| null | null | null |
E-0012758
|
COc1ccc2[nH]c3c(=O)n([C@@H](C)CCN4CCCCC4)cnc3c2c1
| 1.8
| 80.2
| 3.8
| 130.4
| 27.82
| 0.92
| null | null | null |
E-0012759
|
COc1ccc2[nH]c3c(=O)n(CC4(CN5CCCCC5)CC4)cnc3c2c1
| 2.5
| 47.6
| 193.7
| 633.4
| 26.27
| 0.86
| null | null | null |
E-0012761
|
CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc5cccc(Cl)c5n4)cc3)n2)CC1
| 4
| 3.21
| 65.1
| 1,343.4
| 1.66
| 1.01
| null | null | null |
E-0012762
|
Fc1cc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc(N2CCOCC2)c1
| 2
| 29.8
| 0
| 326.4
| 3.93
| 1
| null | null | null |
E-0012763
|
NC(=O)Cc1cccc(Nc2nccc(-c3cccc(N4CCOCC4)c3)n2)c1
| 2.4
| 2.89
| 27.5
| 1,143.2
| 24.63
| 1.29
| null | null | null |
E-0012764
|
CN1CCN(c2cccc(-c3ccnc(Nc4cccc(CC(N)=O)c4)n3)c2)CC1
| 1.9
| 54.5
| 16.5
| 1,783.9
| 9.9
| 3.86
| null | null | null |
E-0012765
|
COc1cccc(-c2ccnc(Nc3cccc(CC(N)=O)c3)n2)c1
| 2.8
| 1.79
| 202.7
| 2,391.4
| 28.82
| 1.09
| null | null | null |
E-0012766
|
N#Cc1cccc(-c2ccnc(Nc3cccc(CC(N)=O)c3)n2)c1
| 2.3
| 12.2
| 89.5
| 2,032
| 29.11
| 1.27
| 3.8
| 2.8
| null |
E-0012767
|
NC(=O)Cc1ccc(Nc2nccc(-c3cccc(N4CCOCC4)c3)n2)cc1
| 2.3
| 3.33
| 26.3
| 1,066.6
| 25.24
| 1.54
| 5.4
| 1.9
| null |
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