Table 3.
ADMET analysis of the ligands with better binding characteristics.
| Compound name | MW | NHA | NHD | LogP | NRB | GIA | LD50 | BBB | HT | AT | NLV | DL |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Stigmasterol | 412.702 | 1 | 1 | 7.8008 | 5 | Low | 2.54 | No | No | No | 1 | Yes |
| Cholest-5-en-3-ol, 24-propylidene-, (3. Beta.)- | 426.729 | 1 | 1 | 8.335 | 6 | Low | 2.609 | No | No | No | 1 | Yes |
| 4,22-Stigmastadiene-3-one | 410.686 | 1 | 0 | 8.009 | 5 | Low | 2.527 | No | No | No | 1 | Yes |
| Epi-bicyclosesquiphellandrene | 204.357 | 0 | 0 | 4.5811 | 1 | Low | 1.56 | No | No | No | 1 | Yes |
| γ-Muurolene | 204.357 | 0 | 0 | 4.5811 | 1 | Low | 1.54 | No | No | No | 1 | Yes |
| γ-Cadinene | 204.357 | 0 | 0 | 4.5811 | 1 | Low | 1.54 | No | No | No | 1 | Yes |
| δ-Cadinene | 204.357 | 0 | 0 | 4.7252 | 1 | Low | 1.552 | No | No | No | 1 | Yes |
| β-Cadinene | 204.357 | 0 | 0 | 4.5811 | 1 | Low | 1.586 | No | No | No | 1 | Yes |
| α-Cadinol | 222.372 | 1 | 1 | 3.7759 | 1 | High | 1.918 | Yes | No | No | 0 | Yes |
| δ-Tocotrienol | 396.615 | 2 | 1 | 7.98372 | 9 | Low | 2.024 | No | No | No | 1 | Yes |
| Viridiflorene | 204.357 | 0 | 0 | 4.415 | 0 | Low | 1.518 | No | No | No | 1 | Yes |
| Cis-calamenene | 202.341 | 0 | 0 | 4.63192 | 1 | Low | 2.069 | No | No | Yes | 1 | Yes |
| δ-Selinene | 204.357 | 0 | 0 | 4.8693 | 1 | Low | 1.647 | No | No | No | 1 | Yes |
MW-molecular weight (g/mol); NHA-no. of hydrogen bond acceptor; NHD-no. of hydrogen bond donor; LogP-predicted octanol/water partition coefficient; NRB- number of rotatable Bond; GIA-gastro intestinal absorption; LD50-median lethal dose; BBB- blood brain barrier; HT-hepatotoxicity; AT- AMES toxicity; NLV- number of Lipinski's violation; DL-drug likeness.