Table 11.
Toxicity results obtained using the Derek software.
| Molecule |
Toxicity Prediction Alert
(Lhasa prediction) |
Toxicophoric Group | Toxicity Alert | Hits* |
|---|---|---|---|---|
| Caffeine | Chromosome damage | Xhantine | Certain | 4 |
| Teratogenicity | Xhantine | Probable | ||
| Molecule 03 | Teratogenicity | Xhantine | Plausible | 4 |
| ZINC08706084 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC08706127 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC08706191 | No Alerts | — | No Alerts | 1 |
| ZINC08709887 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC08725388 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC08990240 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC08992920 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 3 |
| ZINC10104345 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC10104357 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
| ZINC10233742 | Skin sensitisation | Imine or alpha,beta-unsaturated imine | Plausible | 4 |
* Sum of hits corresponding to the toxicological analyzes performed in Preadmet and Derek.