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

dealkylation · 0.30

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1cc2cc3c(c(O)c2c(OC)c1-c1c2c(c(O)c4c1C1OC1(OC)C=C4O)C(=O)CC(C)(O)O2)C(=O)CC(C)(O)O3