Drug likeness predictions and physicochemical–pharmacokinetic/ADMET properties of the most active compounds.
| No | Mwt | Number of HBAa | Number of HBDb | log Po/w (iLOGP)c | TPSAd | Lipinski, Ghose, Veber, Egan, and Muegge violations | Drug-likeness model score |
|---|---|---|---|---|---|---|---|
| 7b | 379.82 | 5 | 2 | 2.84 | 122.96 | 1, 1, 1, 1, 0 | 0.38 |
| 7c | 363.37 | 6 | 2 | 2.61 | 122.96 | 1, 1, 1, 1, 1 | 0.27 |
| 13b | 392.43 | 5 | 3 | 2.90 | 143.29 | 1, 1, 0, 0, 1 | 0.84 |
| 13c | 376.43 | 4 | 3 | 2.79 | 134.06 | 1, 1, 1, 0, 1 | 0.73 |
| 15c | 376.43 | 5 | 1 | 3.31 | 105.24 | 1, 1, 1, 1, 1 | 0.50 |
| 17d | 402.47 | 5 | 1 | 3.44 | 105.24 | 1, 1, 1, 1, 0 | 0.64 |
| 18 | 362.41 | 5 | 3 | 1.15 | 134.06 | 1, 1, 1, 0, 1 | 0.51 |
| 24 | 376.46 | 4 | 2 | 2.99 | 146.09 | 1, 1, 0, 0, 1 | 0.05 |
a
Number of hydrogen bond acceptors.
b
Number of hydrogen bond donors.
c
Lipophilicity.
d
Topological polar surface area.