Aurasperone b

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aurasperone b Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=CC2(OC)OC2c2c1c(O)c1c(c2-c2c(OC)cc3cc4c(c(O)c3c2OC)C(=O)CC(C)(O)O4)OC(C)(O)CC1=O stable oxygenation prediction

COC1=CC2(OC)OC2c2c1c(O)c1c(c2-c2c(OC)cc3cc4c(c(O)c3c2OC)C(=O)CC(C)(O)O4)OC(C)(O)CC1=O unstable oxygenation prediction

COC1=CC2(OC)OC2c2c1c(O)c1c(c2-c2c(OC)cc3cc4c(c(O)c3c2OC)C(=O)CC(C)(O)O4)OC(C)(O)CC1=O dehydrogenation prediction

COC1=CC2(OC)OC2c2c1c(O)c1c(c2-c2c(OC)cc3cc4c(c(O)c3c2OC)C(=O)CC(C)(O)O4)OC(C)(O)CC1=O reduction prediction

COC1=CC2(OC)OC2c2c1c(O)c1c(c2-c2c(OC)cc3cc4c(c(O)c3c2OC)C(=O)CC(C)(O)O4)OC(C)(O)CC1=O hydrolysis prediction

Generation 2

Select a metabolite to form the next generation.

Showing 5 of 202 metabolites