Table 10 ADMET properties prediction of newly engineered 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) | |||||||
C33 | 84.965 | -0.376 | -0.91 | -2.442 | No | Yes | No | No | Yes | No | Yes | -0.041 | Not toxic |
C34 | 85.861 | -0.244 | -0.872 | -2.286 | No | Yes | No | No | Yes | No | Yes | 0.045 | Not toxic |
C35 | 78.69 | -0.196 | -0.917 | -2.882 | No | Yes | No | No | No | No | Yes | 0.667 | Not toxic |
C36 | 79.355 | -0.455 | -1.123 | -2.342 | No | Yes | No | Yes | Yes | No | Yes | -0.184 | Not toxic |
C37 | 79.418 | -0.447 | -1.123 | -2.344 | No | Yes | No | Yes | Yes | No | Yes | -0.125 | Not toxic |
C38 | 79.526 | -0.535 | -1.006 | -2.544 | No | Yes | No | No | Yes | No | Yes | 0.389 | Not toxic |
C39 | 79.588 | -0.529 | -1.006 | -2.547 | No | Yes | No | No | Yes | No | Yes | 0.414 | Not toxic |
C40 | 71.147 | -0.025 | -0.904 | -2.896 | No | No | No | No | No | No | No | 0.553 | Not toxic |
C41 | 77.503 | -0.051 | -0.709 | -2.692 | No | No | No | No | No | No | No | 0.765 | Not toxic |
C42 | 77.44 | -0.056 | -0.709 | -2.694 | No | No | No | No | No | No | No | 0.575 | Not toxic |