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 Quinonation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=CC=C(C1=CC=c2c(nccc2=C2C=CC(S(=O)(=O)O)=CC2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 Epoxidation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 stable oxygenation prediction

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 unstable oxygenation prediction

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 dehydrogenation prediction

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 reduction prediction

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1=O)c1ccc(S(=O)(=O)O)cc1 hydrolysis prediction

Generation 4

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=CC=C(C1=CC=c2c(nccc2=C2C=CC3(S(=O)(=O)O)OC3C2=O)C1O)c1ccc(S(=O)(=O)O)cc1 UGT Conjugation prediction

Generation 5

Maximum generation reached — metabolites here can't start another hop.

glucuronidation
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