Table 8. In Silico Toxicity Prediction of the Top-Ranked Lead-like Molecule and the Best Three Chemical Analoguesa.
| s. no | PubChem CID | hERG blockers | AMES toxicity | Rat oral acute toxicity | Carcinogenicity | Respiratory toxicity |
|---|---|---|---|---|---|---|
| 1 | 15515703 | – – – | – – – | ++ | – – – | +++ |
| 2 | 132582306 | – | – – | +++ | +++ | – – |
| 3 | 11260294 | – – – | – – | – – | – – – | +++ |
| 4 | 44440845 | – – – | – | – – – | ++ | – – – |
a
The symbols represent the corresponding range of the toxicity scores 0–0.1(− – –), 0.1–0.3(− –), 0.3–0.5(−), 0.5–0.7(+), 0.7–0.9(++), and 0.9–1.0(+++).