Amperozide cation

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Amperozide cation Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCNC(=O)N1CC[NH+](CCCC(=C2C=CC(F)=CC2=O)c2ccc(F)cc2)CC1 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CCNC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 stable oxygenation prediction

CCNC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 unstable oxygenation prediction

CCNC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 dehydrogenation prediction

CCNC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 reduction prediction

CCNC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC(=O)N1CC[NH+](CCCC2(c3ccc(F)cc3)OC23C=CC(F)=CC3=O)CC1 Quinonation prediction

Generation 4

Select a metabolite to form the next generation.