Table 3.
Evaluation Parameters of Lipinski’s rule of Five and Its Extensions from Stigmasterol
| Physicochemical Properties | Pharmacokinetics |
Drug likeness |
|||||
|---|---|---|---|---|---|---|---|
| Formula | C29H48O | GI absorption | No | CYP3A4 inhibitor |
No | Lipinski | Yes; |
| Molecular weight | 412.69 g/mol |
1 violation: | |||||
| Num. rotatable bonds | 5 | BBB permeant | -2.74 cm/s |
Log Kp (skin permeation) |
-2.74 cm/s |
MLOGP>4.15 | |
| Num. H-bond acceptors | 1 | ||||||
| Num. H-bond donors | 1 | P-gp substrate | No | Medicinal Chemistry |
Ghose | No; 3 violations: WLOGP>5.6, MR>130, #atoms>70 |
|
| Molar Refractivity | 132.75 | CYP1A2 inhibitor | No | PAINS | 0 alert | Veber | Yes |
| CYP2C19 inhibitor | No | Brenk | 1 alert: isolated_alkene |
||||
| TPSA | 20.23 Ų | CYP2C9 inhibitor | Yes | Leadlikeness | No; 2 violations: MW>350, XLOGP3>3.5 |
Egan | No; 1 violation: WLOGP>5.88 |
| Log Po/w (XLOGP3) | 8.56 | CYP2D6 inhibitor | No | Synthetic accessibility |
6.21 | Muegge | No; 2 violations: XLOGP3>5, Heteroatoms<2 |
| Log S (ESOL) | -7.46 | GI absorption | Low | PAINS | 0 alert | Bioavailability Score | 0.55 |