Table 2 In silico ADME prediction of β-sitosterol-3-O-β-D-glucopyranoside, geraniin, and corilagin.
β-Sitosterol-3-O-β-D-glucopyranoside | Geraniin | Corilagin | |
|---|---|---|---|
Molecular weight (g/mol) | 576.85 | 952.64 | 634.45 |
Number of H-bond acceptor | 6 | 27 | 18 |
Number of H-bond donor | 4 | 14 | 11 |
Number of rotatable bonds | 9 | 3 | 3 |
TPSA (Ų) | 99.38 | 450.25 | 310.66 |
Log P (iLOGP) | 4.98 | − 0.34 | 2.03 |
Log S (ESOL) | − 7.70 | − 5.44 | − 3.92 |
Gastrointestinal absorption | Low | Low | Low |
BBB permeant | No | No | No |
Log Kp (cm/s) | − 4.32 | − 12.53 | − 10.12 |
CYP1A2 inhibitor | No | No | No |
CYP2C19 inhibitor | No | No | No |
CYP2C9 inhibitor | No | No | No |
CYP2D6 inhibitor | No | No | No |
CYP3A4 inhibitor | No | No | No |
Lipinski violations | 1 violation | 3 violations | 3 violations |
