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=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C2OC2c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 stable oxygenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C2OC2c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 unstable oxygenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C2OC2c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 dehydrogenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C2OC2c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 reduction prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C2OC2c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc21 hydrolysis prediction

Generation 3

epoxidation · 0.03

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=S(=O)(O)c1ccc(C(C=CO)=C2C3OC3c3c(-c4ccc(S(=O)(=O)O)cc4)ccnc3C23NO3)cc1