TABLE 3.
ADMET properties of the five studied ligands.
| Property | S-adenosyl homocystein | Carbenicillin | Apiin | Rutine | Chloramphenicol monoglucoronide |
|---|---|---|---|---|---|
| Absorption | |||||
| Caco-2 Permeability | −0.506 | 0.377 | 0.737 | −0.763 | −0.868 |
| Intestinal Absorption | 27.464 | 23.953 | 29.350 | 28.135 | 0.000 |
| Skin Permeability | −2.735 | −2.735 | −2.735 | −2.735 | −2.735 |
| P-glycoprotein Substrate | Yes | Yes | Yes | Yes | Yes |
| P-glycoprotein I Inhibitor | Yes | No | No | No | No |
| P-glycoprotein II Inhibitor | No | No | No | No | No |
| Distribution | |||||
| VDss | −0.575 | −1.804 | −0.108 | 0.013 | −2.144 |
| Fraction Unbound | 0.559 | 0.427 | 0.175 | 0.292 | 0.427 |
| BBB Permeability | −1.630 | −1.051 | −1.523 | −2.080 | −5.744 |
| CNS Permeability | −4.090 | −3.572 | −5.144 | −5.744 | −4.556 |
| Metabolism | |||||
| CYP2D6 Substrate | No | No | No | No | No |
| CYP3A4 Substrate | No | No | No | No | No |
| CYP1A2 Inhibitor | No | No | No | No | No |
| CYP2C19 Inhibitor | No | No | No | No | No |
| CYP2C9 Inhibitor | No | No | No | No | No |
| CYP2D6 Inhibitor | No | No | No | No | No |
| CYP3A4 Inhibitor | No | No | No | No | No |
| Excretion | |||||
| Total Clearance | 0.721 | 0.081 | 0.117 | −0.200 | 0.373 |
| Renal OCT2 Substrate | No | No | No | No | No |
| Toxicity | |||||
| AMES Toxicity | No | No | No | Yes | No |
| Maximum Tolerated Dose | 0.514 | 1.717 | 0.516 | 0.427 | 0.759 |
| hERG I Inhibitor | No | No | No | No | No |
| hERG II Inhibitor | No | No | Yes | Yes | No |
| Oral Rat Acute Toxicity | 2.403 | 1.856 | 2.417 | 2.445 | 2.439 |
| Oral Rat Chronic Toxicity | 2.771 | 2.956 | 5.414 | 5.414 | 5.158 |
| Hepatotoxicity | Yes | Yes | No | No | No |
| Skin Sensitisation | No | No | No | No | No |
| T. Pyriformis Toxicity | 0.285 | 0.285 | 0.285 | 0.2.85 | 0.2.85 |