Table 8 Predicted physicochemical parameters of MAO-B inhibitor and referenced drug
Parameters | Compounds | |||
|---|---|---|---|---|
13 | 31 | 33 | Reference | |
Molecular weight < 500 | 397.41 | 366.39 | 392.39 | 273 |
nHBA < 10 | 6 | 5 | 6 | 4 |
nHBD < 5 | 1 | 1 | 1 | 1 |
nROTB < 9 | 7 | 6 | 5 | 1 |
Log P < 5 | 2.71 | 3.02 | 3.13 | 5.1 |
TPSA < 130 | 107.16 | 128.41 | 115.56 | 30.5 |
GI absorption | High | High | High | Low |
BBB permeation | No | No | No | No |
PAINS alerts | 0 | 0 | 0 | 1 |
Lipinski’s rule violation | 0 | 0 | 0 | 1 |
Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 |