Table 1.
Pharmacokinetic properties of the lead compounds using Qikprop.
| Entry | Compound ID | QPlogPw | QPlogPo/w | QPlogS | QPlogHERG | QPPCaco | QPlogBB | QPlogKp | QPlogKhsa | HOR |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ZINC1617939 | 12.889 | 1.000 | −2.603 | −5.463 | 6.582 | −2.253 | −7.077 | −0.638 | 2 |
| 2 | ZINC6425208 | 8.949 | 2.812 | −4.174 | −4.815 | 246.337 | −1.278 | −3.233 | −0.127 | 3 |
| 3 | ZINC1642549 | 15.413 | 1.320 | −2.842 | −4.503 | 223.103 | −1.449 | −5.618 | −0.368 | 3 |
| 4 | ZINC5887658 | 9.948 | 2.015 | −4.306 | −4.306 | 59.428 | −0.308 | −3.897 | −0.369 | 3 |
| 5 | ZINC32068149 | 19.353 | 2.339 | −4.137 | −5.539 | 144.709 | −0.420 | −4.708 | −0.227 | 3 |
QPlogPw: water/gas partition (4.0–45.0); logPo/w: predicted octanol/water partition coefficient (−2.0–6.5); logS: Predicted aqueous solubility, logS. S in mol dm−3 is the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid (−6.5–0.5); log HERG: the predicted IC50 value for the blockage of HERG K+ channels (concern below −5); Caco-2: cell membrane permeability (<25 poor >500 good); log BB: logarithm of predicted blood/brain barrier partition coefficient (−3.0–1.2); log Kp: predicted skin permeability and 95% of drugs: (−8–1); log BB: logarithm of predicted blood/brain barrier partition coefficient (−3.0–1.2); log KHSA: logarithm of predicted binding constant to human serum albumin (−1.5–1.5); Human Oral Absorption (HOR)- 1-low, 2-medium, 3-high.