Table 4.
Estimated Physicochemical Properties of the Hit Compounds of Interest.
| Physicochemical Properties | Anti-bacterial Hit Compound | Hepatoprotective Hit Compound | Acceptable Threshold Rule of Five |
|---|---|---|---|
| Ergost-5-en-3-ol | Oxiranyl methyl ester 9-octadecenoic acid | ||
| Molecular weight (g/mol) | 400.68 | 338.52 | <500 Da |
| LogP | 6.89 | 5.73 | <5 |
| LogS | −5.79 | −6.15 | 0 → −6 |
| TPSA (A2) | 20.23 | 38.83 | ≤140 |
| HBA | 1 | 3 | ≤10 |
| HBD | 1 | 0 | ≤5 |
| RotBs | 5 | 18 | ≤10 |
LogP: Partition Coefficient; LogS: Solubility in mol/L; TPSA: Topological Polar Surface Area; HBA Hydrogen Bond Acceptors; HBD: Hydrogen Bond Donors; RotBs Rotatable Bonds.