Table 9. In Silico Toxicity Prediction of the Remaining Chemical Analoguesa.
| S. no | PubChem CID | hERG blockers | AMES toxicity | Rat oral acute toxicity | Carcinogenicity | Respiratory toxicity |
|---|---|---|---|---|---|---|
| 1 | 22288010 | – – – | – | – – – | ++ | – – – |
| 2 | 74977829 | – – – | + | – – – | – | – – – |
| 3 | 10454451 | – – – | ++ | – | – | – |
| 4 | 163020300 | – – – | – – – | +++ | + | ++ |
| 5 | 5748594 | – – | ++ | – – – | – – – | – – – |
| 6 | 44257871 | – – – | + | – – – | – – – | – – |
| 7 | 73981696 | – – – | ++ | – – – | – – – | – – – |
| 8 | 10095770 | – – | – | – – – | – – | – – – |
| 9 | 11546834 | – – | + | – – – | – – – | – – – |
| 10 | 5321398 | – – | + | – – – | – | – – – |
| 11 | 53398699 | – – – | – | – – | ++ | – – – |
| 12 | 44147684 | – – – | – | – – | + | – – – |
| 13 | 131751472 | – – – | ++ | – – – | – – | – – – |
| 14 | 14887606 | – – – | – | – – – | – – – | – – – |
| 15 | 442725 | – – | ++ | – – – | – – – | – – – |
| 16 | 14681458 | – – – | + | – – – | – – – | – – – |
| 17 | 5918474 | – – – | + | – – – | ++ | – – – |
| 18 | 11248556 | + | ++ | ++ | + | – – |
| 19 | 53589131 | – – – | + | – – – | ++ | – – – |
| 20 | 6451798 | – – | – | – – | + | – – – |
| 21 | 12302035 | – – – | ++ | – – – | – – | – – – |
| 22 | 5318659 | – – | ++ | – | + | – – – |
| 23 | 14861226 | – – – | ++ | – – – | – – | – – – |
| 24 | 159460 | – | + | – – – | – – | – – – |
| 25 | 21603474 | – – – | + | – – – | ++ | – – – |
| 26 | 44258317 | – – – | ++ | – – | – – – | – – |
| 27 | 85362951 | – – – | ++ | – – – | – | – – – |
| 28 | 131752855 | – – – | – | – – – | +++ | – – – |
| 29 | 162941227 | – – – | – | – – | ++ | – |
| 30 | 102353416 | + | ++ | ++ | + | – – |
| 31 | 134926872 | – – – | – – – | ++ | +++ | – – |
| 32 | 131752176 | – – – | ++ | – – – | – – – | – – – |
| 33 | 102158311 | + | – | + | + | ++ |
| 34 | 14861229 | – – – | + | – – – | – – | – – – |
| 35 | 12443368 | – – – | + | – – – | – – | – – – |
| 36 | 44191068 | – – – | + | + | +++ | – |
| 37 | 162901393 | – – | – – – | – | + | – – |
| 38 | 24806298 | – – – | – – – | – – | ++ | – – – |
| 39 | 5370466 | + | – – – | – – | – – – | + |
| 40 | 162907626 | – – – | ++ | – – – | – – – | – – – |
| 41 | 16037498 | – – – | – – – | – – | +++ | – – – |
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(+++).