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

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 stable oxygenation prediction

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 unstable oxygenation prediction

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 dehydrogenation prediction

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 reduction prediction

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C1OC1C=C3 hydrolysis prediction

Generation 3

dealkylation · 0.08

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=c1cc2n(-c3ccccc3)c3c(nc-2c2ccc(S(=O)(=O)O)cc12)C(O)C(O)C=C3