Amperozide cation

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Amperozide cation N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 stable oxygenation prediction

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 unstable oxygenation prediction

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 dehydrogenation prediction

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 reduction prediction

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 hydrolysis prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC(=O)N1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)c(O)c2)CC1 Quinonation prediction

Generation 3

quinone formation · 0.27

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

NC(=O)N1CC[NH+](CCCC(C2=CC(=O)C(=O)C=C2)c2ccc(F)cc2)CC1