Table 6.
In silico ADMET prediction of new designed compounds.
| Compounds | Absorption |
Distribution |
Metabolism |
Excretion |
Toxicity |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Intestinal absorption (human) |
VDss (human) |
BBB permeability |
CNS permeability |
Substrate |
Inhibitor |
Total Clearance |
AMES toxicity |
||||||
| CYP | |||||||||||||
| 2D6 |
3A4 |
1A2 |
2C19 |
2C9 |
2D6 |
3A4 |
|||||||
| Numeric (% Absorbed) |
Numeric (Log L/kg) |
Numeric (Log BB) | Numeric (Log PS) | Categorical (Yes/No) | Numeric (Log ml/min/kg) |
Categorical (Yes/No) | |||||||
| T1 | 93.864 | 0.205 | 0.041 | -0.568 | No | Yes | No | Yes | Yes | No | Yes | 0.366 | No |
| T2 | 96.318 | 0.172 | -0.708 | -2.933 | No | Yes | Yes | Yes | Yes | No | Yes | 0.501 | No |
| T3 | 94.608 | 0.535 | 0.024 | -1.935 | No | Yes | Yes | Yes | Yes | No | Yes | 0.498 | No |
| T4 | 95.671 | 0.563 | 0.111 | -1.715 | No | Yes | Yes | Yes | Yes | No | Yes | 0.56 | No |