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 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 stable oxygenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 unstable oxygenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 dehydrogenation prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 reduction prediction

N=C1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 gsh prediction

NC1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 protein prediction

NC1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 cyanide prediction

NC1C(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C=Cc2c(C3=CC(=O)C(S(=O)(=O)O)=CC3=O)ccnc21 dna prediction

Generation 4

glutathionation · 0.20

*C1C(=O)C(c2ccnc3c2C=CC(=C(C=CO)c2ccc(S(=O)(=O)O)cc2)C3N)=CC(O)=C1S(=O)(=O)O |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|