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 stable oxygenation prediction

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

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

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

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

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC1C(=C(C=C=O)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 Quinonation prediction

Generation 3

quinone formation · 0.00

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC1C(=C(C=C=O)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC=C(S(=O)(=O)O)C(=O)C3=O)ccnc21