TABLE 4.
ADMET properties of the compounds.
| Model | Compound | |||
|---|---|---|---|---|
| Absorption | Amphotericin B | AmBisome | ||
| Blood–brain barrier | BBB- | 0.9659 | BBB- | 0.9799 |
| Human Intestinal Absorption | HIA- | 0.9308 | HIA- | 0.9996 |
| Caco-2 permeability | Caco2- | 0.7539 | Caco2- | 0.6622 |
| P-glycoprotein Substrate | Substrate | 0.6404 | Substrate | 0.8945 |
| P-Glycoprotein Inhibitor | Non-inhibitor | 0.7322 | Inhibitor | 0.6358 |
| Distribution | ||||
| Subcellular localization | Mitochondria | 0.4007 | Lysosome | 0.5372 |
| Metabolism | ||||
| CYP450 2C9 Substrate | Non-substrate | 0.7916 | Non-substrate | 0.7916 |
| CYP450 2D6 Substrate | Non-substrate | 0.8333 | Non-substrate | 0.8333 |
| CYP450 3A4 Substrate | Substrate | 0.6065 | Substrate | 0.6065 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8200 | Non-inhibitor | 0.8200 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7974 | Non-inhibitor | 0.7974 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8721 | Non-inhibitor | 0.8721 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7602 | Non-inhibitor | 0.7602 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7455 | Non-inhibitor | 0.7455 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9878 | Low CYP Inhibitory Promiscuity | 0.9878 |
| Toxicity | ||||
| Non-inhibitor | 0.7887 | Non-inhibitor | 0.5227 | |
| AMES toxicity | Non-AMES toxic | 0.9133 | Non-AMES toxic | 0.6785 |
| Carcinogens | Non-carcinogens | 0.9682 | Non-carcinogens | 0.9002 |
| Acute oral toxicity | III | 0.7227 | III | 0.5889 |
| Carcinogenicity (three-class) | Non-required | 0.4873 | Non-required | 0.5044 |
| ADMET predicted profile—regression | ||||
| Aqueous solubility | −3.0909 | LogS | −3.0575 | LogS |
| Rat acute toxicity | 2.2357 | LD50, mol/kg | 2.7205 | LD50, mol/kg |