Azocarmine g free acid

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Azocarmine g free acid Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=S(=O)(O)c1ccc(N=c2cc3n(-c4ccccc4)c4c(nc-3c3ccc(S(=O)(=O)O)cc23)C2OC2C=C4)cc1 N-Dealkylation prediction

Generation 2

Phenol

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Phenol stable oxygenation prediction

Phenol unstable oxygenation prediction

Phenol dehydrogenation prediction

Phenol reduction prediction

Phenol hydrolysis prediction

Generation 3

Hydroquinone

hydroxylation · 0.20

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Hydroquinone