Table 3.
Summary of the In Silico Alerts for Coumarin and 22 of Its Predicted Metabolites (Number of Metabolites Triggering the Alert per Category)
| OECD Toolbox |
ToxTree |
DEREK NEXUS |
MIE Atlas |
|||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mutagenicity | Endocrine activity | Chromosome damage | Protein binding | DNA binding | Mutagenicity | Genotoxicity | Protein binding | DNA binding | Mutagenicity | Genotoxicity | Endocrine activity | Chromosome damage | Skin/eye irritation | MAO-A 2a | MAO-A 2b | COX 2 | MAR (1,2,3) | PDE 3A 4 | A1a ADR | |
| Coumarin | Y | — | — | Y | Y | — | Y | Y | Y | — | — | — | — | — | — | — | — | — | — | — |
| Primary metabolites (n = 6) | 3 | 5 | 1 | 6 | 6 | 4 | 2 | 6 | 6 | 2 | 1 | 1 | 2 | 1 | — | — | — | — | — | — |
| Secondary metabolites (n = 13) | — | 7 | — | 13 | 10 | — | — | 13 | 13 | — | 2 | 1 | 5 | 3 | — | — | — | — | — | — |
| Tertiary metabolites (n = 3) | — | 3 | 3 | 3 | 2 | — | — | 3 | 3 | 1 | — | — | — | — | — | — | — | — | — | — |