Table 4.
Molinspiration calculations of compounds 5, 8a, 8b, 9, l0 and standard drugs SD1,2.
| Compound | Physico-Chemical Properties [a] | Drug Likeness [b] | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| TPSA | ONH | VIOL | ROTB | VOL | GPC | ICM | KI | NRL | PI | EI | |
| 5 | 55 | 1 | 1 | 7 | 327 | −0.48 | −0.53 | −0.38 | −0.54 | −0.76 | −0.46 |
| 7 | 75 | 1 | 1 | 9 | 434 | −0.47 | −0.46 | −0.35 | −0.54 | −0.68 | −0.29 |
| 8a | 51 | 1 | 1 | 8 | 403 | −0.42 | −0.51 | −0.30 | −0.40 | −0.69 | −0.33 |
| 8b | 51 | 1 | 1 | 8 | 416 | −0.41 | −0.50 | −0.30 | −0.41 | −0.70 | −0.35 |
| 9 | 86 | 1 | 1 | 7 | 369 | −0.48 | −0.50 | −0.26 | −0.36 | −0.58 | −0.34 |
| 10 | 89 | 1 | 1 | 9 | 426 | −0.43 | −0.48 | −0.25 | −0.46 | −0.56 | −0.34 |
| SD1 [c] | 113 | 4 | 0 | - | 299 | −0.56 | −0.55 | −0.90 | −0.87 | NC | NC |
| SD2 [c] | 206 | 12 | 2 | - | 454 | −0.46 | −0.24 | −0.76 | −1.05 | NC | NC |
[a] TPSA: Total polar surface area, ONH: O---HN or OH---N interaction, VIOL: number of violations, VOL: volume; [b] ICM: Ion channel modulator, KI: Kinase inhibitor, NRL: Nuclear receptor ligand, PI: Protease inhibitor, EI: Enzyme inhibitor. NC: not calculated; [c] Standard drugs (SD1: ampicillin, SD2: gentamicin).