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(-c2ccnc3c2C2OC2c2c(-c4ccc(S(=O)(=O)O)cc4)ccnc2-3)cc1 N-Dealkylation 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

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

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

Generation 4

quinone formation · 0.00

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C2=NC(=O)C(=O)C(c3ccc(S(=O)(=O)O)cc3)=C2C2OC2C1=C(C=CO)c1ccc(O)cc1