Table 3.
Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of some top identified phytocompounds.
| Entry | 22 | 33 | 37 | 53 |
|---|---|---|---|---|
| Druglikeness | ||||
| Lipinski | Yes | Yes | Yes | Yes |
| Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.55 |
| Absorption | ||||
| Water solubility | −2.504 | −3.068 | −4.321 | −1.219 |
| Caco2 permeability | 1.184 | 1.616 | 1.414 | 1.587 |
| Intestinal absorption (human) | 95.277 | 96.423 | 95.669 | 93.396 |
| Skin Permeability | −2.944 | −2.237 | −3.061 | −2.506 |
| P-glycoprotein substrate | No | No | No | No |
| P-glycoprotein I inhibitor | No | No | No | No |
| P-glycoprotein II inhibitor | No | No | No | No |
| Distribution | ||||
| VDss (human) | 0.034 | 0.31 | 0.564 | 0.887 |
| BBB permeability | −0.299 | 0.591 | 0.647 | -0.083 |
| CNS permeability | -2.32 | −2.511 | −2.521 | −1.75 |
| Metabolism | ||||
| CYP2D6 substrate | No | No | No | Yes |
| CYP3A4 substrate | No | No | No | No |
| CYP1A2 inhibitior | Yes | No | Yes | No |
| CYP2C19 inhibitior | No | No | Yes | No |
| CYP2C9 inhibitior | No | No | Yes | No |
| CYP2D6 inhibitior | No | No | No | No |
| CYP3A4 inhibitior | No | No | No | No |
| Excretion | ||||
| Total Clearance | 0.73 | 1.356 | 0.905 | 0.907 |
| Renal OCT2 substrate | No | No | No | Yes |
| Toxicity (Compounds number) | ||||
| AMES toxicity | 3 (10, 26, 27) | |||
| Hepatotoxicity | 3 (9, 25, 50) | |||
| hERG I inhibitors | No | |||
| Skin Sensitisation | 14 (2, 4, 5, 10, 20, 24, 32, 33, 37, 44, 48, 50, 51, 52) | |||
22: Scopoletin, 33: Sedanolide, 37: (-)-Caryophyllene oxide, 53: hordenine. VDss: volume of distribution at steady state; BBB: brain blood barrier; CNS: central nervous center; CYP: cytochrome P; OCT: organic cation transporter.