Table 6. In Silico ADME Prediction of the Best Three Chemical Analogues.
s. no. | PubChem CID | M.W (g/mol) | no. of H-bond acceptors and donors | M.R | C log Po/w | solubility | GIA | B3P | CYP3A4 inhb | P-gpS | Lipinski’s (violations) | Veber’s (violations) | B.S | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 132582306 | 487.55 | 05 | 01 | 146.60 | 2.24 | moderate | high | no | yes | yes | yes | yes | 0.55 |
2 | 11260294 | 486.70 | 04 | 02 | 141.24 | 2.22 | poor | high | no | no | no | yes (1) | yes | 0.55 |
3 | 44440845 | 448.42 | 10 | 05 | 107.72 | 1.87 | soluble | low | no | no | yes | yes | no (1) | 0.55 |