Table 6 Prediction of toxicity risks and oral toxicity prediction results of compounds.
No | Ligand | Toxicity risks | Physicochemical properties | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Mutagenic | Tumorigenic | Irritant | Reproductive | CLogP | Solubility | Molecular weight | TPSA | Drug likeness | Drug score | ||
1 | Catechin | (−) | (−) | (−) | (−) | 1.51 | − 1.76 | 290.0 | 110.3 | 1.92 | 0.87 |
2 | Rutin | (−) | (−) | (−) | (−) | − 1.26 | − 2.40 | 610.0 | 265.5 | 3.31 | 0.57 |
3 | Ellagic acid | (−) | (−) | (−) | (−) | 1.28 | − 3.29 | 302.0 | 133.5 | − 1.60 | 0.51 |
4 | Hesperetin | (−) | (−) | (−) | (−) | 1.13 | − 1.70 | 302.0 | 96.22 | 0.58 | 0.79 |
5 | Quercetin | (+) | (−) | (−) | (−) | 1.18 | − 1.66 | 302.0 | 131.3 | -4.35 | 0.11 |
