Table 10.
In silico physicochemical and pharmacokinetic properties of synthesized compounds.
| Comp. | mol_MWT a | donorHB b | acceptHB c | QPlogPo/w d | PSA e | R05 f | QPlogKshsa g | QPlogHERG h | QPPCaco i |
| 3DPQ-1 | 501.243 | 3 | 9 | 2.11 | 133.084 | 2 | −0.571 | −5.759 | 26.396 |
| 3DPQ-2 | 515.254 | 2 | 9 | 2.49 | 124.532 | 1 | −0.529 | −5.242 | 27.138 |
| 3DPQ-3 | 597.263 | 3 | 11 | 2.29 | 131.324 | 3 | −0.539 | −5.354 | 31.352 |
| 3DPQ-4 | 552.175 | 3 | 11 | 1.43 | 136.387 | 3 | −0.645 | −5.367 | 25.872 |
| 3DPQ-5 | 569.234 | 2 | 11 | 1.45 | 160.686 | 3 | −0.934 | −4.029 | 26.464 |
| 3DPQ-6 | 590.261 | 2 | 10 | 3.01 | 154.432 | 2 | 0.005 | −4.903 | 22.432 |
| 3DPQ-7 | 601.272 | 2 | 9 | 4.33 | 122.038 | 1 | 0.198 | −5.836 | 34.075 |
| 3DPQ-8 | 610.336 | 3 | 10 | 3.51 | 133.649 | 2 | 0.191 | −4.976 | 165.259 |
| 3DPQ-9 | 611.243 | 3 | 12 | 1.39 | 140.653 | 3 | −0.562 | −5.321 | 27.621 |
| 3DPQ-10 | 555.286 | 2 | 9 | 3.32 | 143.543 | 2 | 0.135 | −4.324 | 132.594 |
| 3DPQ-11 | 541.276 | 2 | 9 | 2.81 | 143.653 | 2 | 0..162 | −4.321 | 135.594 |
| 3DPQ-12 | 585.243 | 3 | 11 | 1.58 | 140.795 | 3 | −0.900 | −5.239 | 26.295 |
| E2 s | 278.434 | 2 | 3 | 2.487 | 47.727 | 0 | 0.214 | −1.994 | 1322.153 |
| 4-OTH. t | 407.679 | 1 | 5 | 4.201 | 36.102 | 0 | 0.669 | −3.909 | 669.539 |
| Ral u | 495.759 | 3 | 9 | 2.381 | 73.257 | 0 | 0.173 | −3.648 | 130.539 |
| QPPMDCK j | QPlogBB k | A l | B m | C n | D o | E p | F q | G r | |
| 3DPQ-1 | 26.435 | −1.964 | − | − | − | − | − | − | − |
| 3DPQ-2 | 31.095 | −1.892 | − | − | − | − | − | − | − |
| 3DPQ-3 | 34.542 | −2.963 | − | − | − | − | − | − | − |
| 3DPQ-4 | 31.921 | −2.735 | − | − | − | − | − | − | − |
| 3DPQ-5 | 32.351 | −2.029 | − | − | − | − | − | − | + |
| 3DPQ-6 | 23.658 | −2.432 | − | − | − | − | + | − | + |
| 3DPQ-7 | 14.190 | −3.977 | − | − | + | + | + | − | + |
| 3DPQ-8 | 70.677 | −3.237 | − | − | − | − | + | − | + |
| 3DPQ-9 | 36.284 | −2.876 | − | − | − | − | − | − | + |
| 3DPQ-10 | 16.325 | −3.321 | − | − | + | − | − | − | − |
| 3DPQ-11 | 18.362 | −3.431 | − | − | + | − | − | − | − |
| 3DPQ-12 | 32.285 | −2.682 | − | − | − | − | − | − | + |
| E2 s | 669.023 | −0.209 | − | − | − | − | − | − | − |
| 4-OTH. t | 354.743 | −0.136 | − | − | − | − | − | − | − |
| Ral u | 88.081 | −0.582 | − | − | − | − | − | − | − |
a Molecular weight (range:130.0–725.0); b Number of hydrogen bond donors (range: 0.0–6.0); c Number of hydrogen bond acceptors (range: 2.0–20.0); d Predicted n-octanol/water partition coefficient (Range: −2.0–6.5); e Van der Waals surface area (Range: 7.0 to 200.0); f Lipinski’s rule of five violations number (range: maximum is 4); g Prediction of human serum albumin binding (Range: −1.5 to +1.5); h Predicted IC50 for HERG K+ channels blockage (optimal: –5); i Predicted Caco-2 cell permeability in nm/sec (a gut–blood barrier model; <25 poor, >500 great; j Predicted MDCK cell permeability in nm/sec (a blood–brain barrier model; <25 poor, >500 great; k Predicted brain/blood partition coefficient (range: −3.0 to 1.2); l Carcinogenicity; m Eye corrosion; n Eye irritation; o Ames mutagenesis; p Hepatotoxicity; q PPAR gamma; r Androgen receptor binding; Active = (+), Inactive = (−); s 17β-estradiol; t 4-hydroxytamoxifen; u raloxifene.