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(-c2ccnc3c2ccc2c(C4=CC5OC5(S(=O)(=O)O)C=C4)ccnc23)cc1 N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=C=O)C2=CC3OC3(S(=O)(=O)O)C=C2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 stable oxygenation prediction

N=C1C(=C(C=C=O)C2=CC3OC3(S(=O)(=O)O)C=C2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 unstable oxygenation prediction

N=C1C(=C(C=C=O)C2=CC3OC3(S(=O)(=O)O)C=C2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 dehydrogenation prediction

N=C1C(=C(C=C=O)C2=CC3OC3(S(=O)(=O)O)C=C2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 reduction prediction

N=C1C(=C(C=C=O)C2=CC3OC3(S(=O)(=O)O)C=C2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 hydrolysis prediction

Generation 3

dehydration · 0.15

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C=CC(C1=CC2OC2(S(=O)(=O)O)C=C1)=C1C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc2C1=N