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=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc2c1O Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC4OC4(S(=O)(=O)O)C=C3)ccnc2c1O stable oxygenation prediction

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC4OC4(S(=O)(=O)O)C=C3)ccnc2c1O unstable oxygenation prediction

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC4OC4(S(=O)(=O)O)C=C3)ccnc2c1O dehydrogenation prediction

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC4OC4(S(=O)(=O)O)C=C3)ccnc2c1O reduction prediction

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC4OC4(S(=O)(=O)O)C=C3)ccnc2c1O hydrolysis prediction

Generation 3

epoxide opening · 0.16

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(C3=CC(O)C(O)(S(=O)(=O)O)C=C3)ccnc2c1O