Table 3.
In silico ADMET Profiling
| Models | Predictions | ||||
|---|---|---|---|---|---|
| Absorption | 33 | 35 | 54 | 3O6G | Remdesivir |
| Caco-2 | − | − | − | − | − |
| Human Intestinal Absorption | + | − | + | − | + |
| Human oral bioavailability | + | + | − | − | − |
| Distribution | |||||
| Blood brain barrier | + | + | + | − | + |
| P-glycoprotein inhibitor | − | − | + | − | + |
| P-glycoprotein substrate | + | − | + | − | + |
| Subcellular localization | Mitochondria | Mitochondria | Nucleus | Mitochondria | Lysosomes |
| Metabolism | |||||
| CYP1A2 inhibition | − | − | − | − | − |
| CYP2C19 inhibition | − | − | − | − | − |
| CYP2C9 inhibition | − | − | − | − | − |
| CYP2C9 substrate | − | − | + | − | − |
| CYP2D6 inhibition | − | − | − | − | − |
| CYP2D6 substrate | − | − | − | − | − |
| CYP3A4 inhibition | − | − | − | − | − |
| CYP3A4 substrate | + | − | + | − | + |
| CYP inhibitory promiscuity | − | − | + | − | − |
| OATP1B1 inhibitor | + | + | + | + | + |
| OATP1B3 inhibitor | + | + | + | − | + |
| OATP2B1 inhibitor | − | − | − | − | − |
| OCT1 inhibitor | − | − | − | − | − |
| OCT2 inhibitor | − | − | − | − | − |
| MATE1 inhibitor | − | − | − | − | − |
| UGT catalyzed | − | − | + | + | − |
| Toxicity | |||||
| Hepatotoxicity | + | + | + | + | + |
| Human either-a-go-go inhibition | − | − | − | − | − |
| Ames mutagenesis | − | − | − | − | − |
| Acute oral toxicity (c) | III | III | III | III | III |
| Carcinogenicity (binary) | − | − | − | − | − |
3O6G = 3-O-(6-galloylglucoside); + means Yes; − means No