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=c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2=CC2(OC)OC12)OC(C)(O)CC3=O gsh prediction

COC1=c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2=CC2(OC)OC12)OC(C)(O)CC3=O protein prediction

COC1=c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2=CC2(OC)OC12)OC(C)(O)CC3=O cyanide prediction

COC1=c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2=CC2(OC)OC12)OC(C)(O)CC3=O dna prediction

Generation 2

glutathionation · 0.13

*C1C(OC)=c2c(O)c3c(c(-c4c(OC)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2=CC1(O)OC)OC(C)(O)CC3=O |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|