Bathophenanthroline disulfonic acid

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Bathophenanthroline disulfonic acid N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=C=O)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=C=O)c2ccc(S(=O)(=O)O)cc2)C=CC2=C1N=CC(=O)C2=C1C=CC(S(=O)(=O)O)=CC1=O Epoxidation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C2=C(C(=C3C=CC(S(=O)(=O)O)=CC3=O)C(=O)C=N2)C2OC2C1=C(C=C=O)c1ccc(S(=O)(=O)O)cc1 N-Dealkylation prediction

Generation 4

Select a metabolite to form the next generation.

dealkylation
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