TABLE 9.
Prediction of toxicity and pharmacokinetic properties for 10 selected compounds, out of total of 60 retrieved from virtual screening, using DEREK and SwissADME, respectively.
| Compound | GIA | BBBP | Lipinski violations | Toxicity endpoint a | Toxicophoric group | Toxicity alert |
|---|---|---|---|---|---|---|
| Roc-A | High | No | 1 | Skin sensitisation | Substituted phenol or precursor | Plausible |
| Teratogenicity | 4-hydroxydiphenyl-ethane or -ethene | Plausible | ||||
| Model 4 | ||||||
| PC-53093220 | High | No | 0 | — | — | No alert |
| PC-53116405 | High | No | 0 | — | — | No alert |
| Model 5 | ||||||
| PC-16811025 | High | No | 0 | — | — | No alert |
| PC-135638768 | High | No | 0 | — | — | No alert |
| PC-16803784 | High | No | 0 | — | — | No alert |
| PC-16810169 | High | No | 0 | Skin sensitization | Substituted phenol or precursor | Plausible |
| PC-18582767 | High | No | 0 | — | — | No alert |
| PC-16810171 | High | No | 0 | Skin sensitization | Substituted phenol or precursor | Plausible |
| Model 6 | ||||||
| PC-9115580 | High | No | 0 | — | — | No alert |
| Model 7 | ||||||
| PC-17581023 | High | No | 0 | Skin sensitization | Substituted phenol or precursor | Plausible |
PC, PubChem; GIA, Gastrointestinal Absorption; BBBP, Blood-Brain Barrier Permeant.
a
In human, mouse and/or rat.