Table 2.
Druglikeness prediction according to Lipinski’s rule of gallic acid and its derivatives using the admetSAR server
| S/N | Compounds | Molecular weight (< 500) | AlogP (< 5) | H-Bond acceptor (< 10) | H-Bond donor (< 5) | Violations |
|---|---|---|---|---|---|---|
| 1. | 3-O-β-D-Glucopyranoside (3-glucogallic acid) | 332.26 | − 2.03 | 9 | 7 | 1 |
| 2. | 3-O-(6-Galloylglucoside) | 484.37 | −1.04 | 13 | 9 | 2 |
| 3. | 3-O-Dodecanoyl (3-lauroylgallic acid) | 352.43 | 4.62 | 5 | 3 | 0 |
| 4. | 3-O-Methyl gallic acid | 184.15 | 0.80 | 4 | 3 | 0 |
| 5. | 4-O-(6-Galloylglucoside) | 484.37 | −1.04 | 13 | 9 | 2 |
| 6. | 4-O-Methyl gallic acid | 184.15 | 0.80 | 4 | 3 | 0 |
| 7. | Epicatechin gallate | 458.38 | 2.23 | 11 | 8 | 2 |
| 8. | Epicatechin | 290.27 | 1.55 | 6 | 5 | 0 |
| 9. | Epigallocatechin gallate | 458.38 | 2.23 | 11 | 8 | 2 |
| 10. | Epigallocatechin | 306.27 | 1.25 | 7 | 6 | 1 |
| 11. | Gallic acid | 170.12 | 0.50 | 4 | 4 | 0 |
| 12. | Lauryl gallate | 338.44 | 4.88 | 5 | 3 | 0 |
| 13. | Octyl gallate | 282.34 | 3.32 | 5 | 3 | 0 |
| 14. | Propyl gallate | 212.20 | 1.37 | 5 | 3 | 0 |
| 15. | Pyrogallol | 126.11 | 0.80 | 3 | 3 | 0 |
| 16. | Resorcinol | 110.11 | 1.10 | 2 | 2 | 0 |
| Control drugs | ||||||
| 17. | Dexamethasone | 392.47 | 1.90 | 5 | 3 | 0 |
| 18. | Hydroxychloroquine | 335.88 | 3.78 | 4 | 2 | 0 |
| 19. | Remdesivir | 602.59 | 2.31 | 13 | 4 | 2 |