Table 2.
In silico physico-chemical properties (ADME) of active compounds 3, 6–8, 10, 11, 13–16.
| Compd. | TPSA | n-ROTB | MV | MW | miLogP | n-ON | n-OHNH | n-Viol |
|---|---|---|---|---|---|---|---|---|
| 3 | 90.37 | 3 | 242.94 | 280.29 | 2.64 | 6 | 3 | 0 |
| 6 | 110.60 | 3 | 250.96 | 296.29 | 2.13 | 7 | 4 | 0 |
| 7 | 110.60 | 3 | 250.96 | 296.29 | 2.13 | 7 | 4 | 0 |
| 8 | 130.83 | 3 | 258.97 | 312.29 | 1.67 | 8 | 5 | 0 |
| 10 | 99.61 | 4 | 268.48 | 310.31 | 2.677 | 7 | 3 | 0 |
| 11 | 99.61 | 5 | 285.29 | 324.34 | 2.62 | 7 | 3 | 0 |
| 13 | 93.61 | 6 | 322.45 | 351.41 | 3.47 | 7 | 3 | 0 |
| 14 | 90.37 | 3 | 256.47 | 314.73 | 3.29 | 6 | 3 | 0 |
| 15 | 90.37 | 3 | 260.82 | 359.18 | 3.42 | 6 | 3 | 0 |
| 16 | 90.37 | 3 | 286.93 | 330.35 | 3.79 | 6 | 3 | 0 |
TPSA: topological polar surface area; n-ROTB: number of rotable bonds; MV: molecular volume; MW: molecular weight; milogP: logarithm of partition coefficient between n-octanol and water; n-ON: number of hydrogen bond acceptors; n-OHNH: number of hydrogen bond donors; n-Viol: number of violations of Lipinski’s rule.