Table 5.
Pharmacokinetic properties of selected three ligands.
| Drug candidate | MF | AlogP | hEGI | Caco-2 (cm/s) | BBB | CYP2D6 inhibition | HIA | PGI | Carcinogenicity (binary) | Acute oral toxicity |
|---|---|---|---|---|---|---|---|---|---|---|
| L1 | C24H23N3O4 | 2.57 | ‒0.481 | ‒0.839 | +0.886 | ‒0.847 | +0.962 | +0.768 | ‒0.903 | III |
| L2 | C24H23N3O4 | 2.57 | ‒0.441 | ‒0.833 | +0.886 | ‒0.847 | +0.962 | +0.780 | ‒0.903 | III |
| L6 | C23H23N3O | 4.00 | +0.929 | ‒0.729 | +0.990 | ‒0.848 | +0.885 | +0.844 | ‒0.914 | III |
| NAM | C19H17N5O2 | 2.25 | ‒0.438 | ‒0.697 | +0.967 | ‒0.880 | +0.974 | ‒0.528 | ‒0.745 | III |
MF-molecular formula; BBB- blood brain barrier; HIA- human intestinal absorption; PGI- p-glycoprotein inhibitor; hEGI- Human either-a-go-go inhibition.