Table 5.
Estimated physicochemical and ADME properties of selected in silico hits (ZINC_170619726, ZINC_108126011 and ZINC_252512772) predicted by swiss ADME.
| Compound | Physicochemical properties |
||||||
|---|---|---|---|---|---|---|---|
| MW | RTBs | HBA | HBD | TPSA (Å2) | logS / Class | Consensus Log Po/w | |
| ZINC_170619726 | 299.34 | 4 | 6 | 1 | 92.29 | −2.05 | 1.10 |
| ZINC_108126011 | 325.47 | 4 | 5 | 2 | 83.81 | −2.55 | 1.26 |
|
ZINC_252512772 |
355.46 |
5 |
3 |
2 |
88.32 |
−3.43 |
2.12 |
| Pharmacokinetics |
|||||||
| Compound |
GIA |
BBB permeant |
P-gp substrate |
CYP1A2 inhibitor |
CYP2C9 inhibitor |
CYP2D6 inhibitor |
CYP3A4 inhibitor |
| ZINC_170619726 | High | No | No | No | No | No | No |
| ZINC_108126011 | High | No | Yes | No | No | No | No |
| ZINC_252512772 | High | No | Yes | No | No | Yes | No |