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 stable oxygenation prediction

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 unstable oxygenation prediction

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 dehydrogenation prediction

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 reduction prediction

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 hydrolysis prediction

Generation 3

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)C2C1C=CC(S(=O)(=O)O)=CC1=O Epoxidation prediction

Generation 4

epoxidation · 0.01

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=C=O)c2ccc(S(=O)(=O)O)cc2)C=CC23OC12N=CC(=O)C3C1C=CC(S(=O)(=O)O)=CC1=O