Bathophenanthroline disulfonic acid

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Bathophenanthroline disulfonic acid Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=S(=O)(O)c1ccc(C2=c3ccc4c(-c5ccc(S(=O)(=O)O)cc5)ccnc4c3=NC3OC23)cc1 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C1C=C(c2ccc(S(=O)(=O)O)cc2)C2=CC(=O)C3=C(c4ccc(S(=O)(=O)O)cc4)C4OC4N=C3C2=N1 N-Dealkylation prediction

Generation 3

Select a metabolite to form the next generation.