Table 5.
ADMET Prediction of the best four ligands.
| Drug identifier | C22 | C38 | C21 | C29 |
|---|---|---|---|---|
| Properties | 3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide | Maritinone | 3-Methyl-benzofuran-2-carboxylic acid pyridin-4-ylamide | 5-(4-Ethyl-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole |
| Human Intestinal Absorption | Positive (0.99) | Positive (0.99) | Positive (0.97) | Positive (0.99) |
| Blood Brain Barrier | Positive (0.99) | Negative (0.71) | Positive (0.99) | Positive (0.98) |
| Caco-2 | Positive (0.56) | Positive (0.69) | Positive (0.81) | Positive (0.71) |
| Human oral bioavailability | Positive (0.59) | Positive (0.63) | Positive (0.84) | Positive (0.60) |
| Subcellular localization | Mitochondria (0.70) | Mitochondria (0.90) | Mitochondria (0.44) | Mitochondria (0.81) |
| P-glycoprotein inhibitor | Positive (0.65) | Negative (0.83) | Negative (0.82) | Negative (0.94) |
| P-glycoprotein substrate | Positive (0.65) | Negative (0.96) | Negative (0.86) | Negative (0.56) |
| CYP3A4 substrate | Positive (0.65) | Negative (0.60) | Positive (0.51) | Negative (0.56) |
| CYP2C9 substrate | Positive (0.59) | Negative (0.80) | Negative (1.00) | Negative (0.80) |
| CYP2D6 substrate | Negative (0.83) | Negative (0.87) | Negative (0.90) | Negative (0.87) |
| CYP3A4 inhibition | Negative (0.52) | Negative (0.70) | Positive (0.79) | Negative (0.96) |
| CYP2C9 inhibition | Positive (0.52) | Positive (0.96) | Positive (0.74) | Negative (0.86) |
| CYP2C19 inhibition | Negative (0.52) | Positive (0.78) | Positive (0.86) | Negative (0.64) |
| CYP2D6 inhibition | Negative (0.91) | Negative (0.70) | Negative (0.57) | Negative (0.92) |
| CYP1A2 inhibition | Negative (0.72) | Positive (0.92) | Positive (0.97) | Positive (0.71) |
| Hepatotoxicity | Negative (0.58) | Positive (0.93) | Positive (0.95) | Negative (0.50) |
| Carcinogenicity (binary) | Negative (0.89) | Negative (0.65) | Negative (0.86) | Negative (0.91) |