Table 4.
ADMET profiling of compounds with the best hit
| ADMET models | Oxopowelline | Deacetylbowdensine | Sageone | Andrographolide | 11, 12-Dimethyl sageone | Quercetin | SFG |
|---|---|---|---|---|---|---|---|
| Ames mutagenesis | − | − | − | − | − | + | − |
| Acute oral toxicity (c) | III | III | III | III | III | II | III |
| Androgen receptor binding | − | + | + | + | + | + | − |
| Aromatase binding | − | − | + | + | − | + | − |
| Avian toxicity | − | − | − | − | − | − | |
| Blood-brain barrier | + | + | + | + | + | − | − |
| BRCP inhibitor | − | − | − | − | − | + | |
| Biodegradation | − | − | − | − | − | − | − |
| BSEP inhibitor | + | + | − | + | + | − | |
| Caco-2 | + | + | + | + | + | − | − |
| Carcinogenicity | − | − | − | − | − | − | − |
| CYP1A2 inhibition | − | − | + | − | − | + | − |
| CYP2C19 inhibition | − | − | + | − | − | − | − |
| CYP2C9 inhibition | − | − | − | − | − | − | − |
| CYP2C9 substrate | − | − | − | − | − | − | − |
| CYP2D6 inhibition | + | − | − | − | − | − | − |
| CYP2D6 substrate | − | + | − | − | − | − | − |
| CYP3A4 inhibition | + | + | − | − | − | + | − |
| CYP3A4 substrate | + | + | + | + | + | + | − |
| CYP inhibitory promiscuity | − | − | − | − | − | + | − |
| Eye corrosion | − | − | − | − | − | − | − |
| Eye irritation | − | − | − | − | − | + | − |
| Estrogen receptor binding | + | + | + | + | + | + | − |
| Fish aquatic toxicity | + | − | + | + | + | + | |
| Glucocorticoid receptor binding | + | + | + | + | + | + | |
| Honey bee toxicity | + | + | + | + | + | + | |
| Hepatotoxicity | + | − | − | − | − | + | − |
| Human either-a-go-go inhibition | − | − | − | − | + | − | − |
| Human intestinal absorption | + | + | + | + | + | + | − |
| Human oral bioavailability | − | − | + | − | + | − | − |
| MATE1 inhibitor | − | − | − | − | − | + | |
| Acute oral toxicity | 2.36 | 2.73 | 1.5 | 2.79 | 1.36 | 2.56 | 1.19 |
| OATP1B1 inhibitor | + | + | + | + | + | + | |
| OATP1B3 inhibitor | + | + | + | + | + | + | |
| OATP2B1 inhibitor | − | − | − | − | − | + | |
| OCT1 inhibitor | + | − | + | − | + | − | |
| OCT2 inhibitor | − | − | − | − | − | − | |
| P-glycoprotein inhibitor | − | − | − | − | − | − | − |
| P-glycoprotein substrate | − | − | − | − | − | − | + |
| PPAR gamma | + | + | + | − | + | + | − |
| Plasma protein binding | 0.72 | 0.89 | 1.17 | 0.54 | 1.17 | 1.17 | 7.61 |
| Subcellular localization | Mitochondria | Lysosomes | Mitochondria | Mitochondria | Mitochondria | Mitochondria | Nucleus |
| Tetrahymena pyriformis | 1.67 | 1.17 | 1.43 | 0.8 | 1.46 | 0.89 | 2.66 |
| Thyroid receptor binding | − | + | + | + | + | + | |
| UGT catalyzed | − | + | + | + | − | + | |
| Water solubility | −2.55 | −2.22 | −4.84 | −2.85 | −4.72 | −3 | −0.73 |