Aripiprazole

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Aripiprazole N-Dealkylation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(O)CN(CCNCCCCOc1ccc2c(c1)NC(=O)CC2)c1cccc(Cl)c1Cl Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

O=C(O)CN(CCNCCCCOc1ccc2c(c1)NC(=O)CC2)C1=C(Cl)C2(Cl)OC2C=C1 Quinonation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C=C(OCCCCNCCN(CC(=O)O)C2=C(Cl)C3(Cl)OC3C=C2)C=CC1=CCC=O gsh prediction

N=C1C=C(OCCCCNCCN(CC(=O)O)C2=C(Cl)C3(Cl)OC3C=C2)C=CC1=CCC=O protein prediction

N=C1C=C(OCCCCNCCN(CC(=O)O)C2=C(Cl)C3(Cl)OC3C=C2)C=CC1=CCC=O cyanide prediction

N=C1C=C(OCCCCNCCN(CC(=O)O)C2=C(Cl)C3(Cl)OC3C=C2)C=CC1=CCC=O dna prediction

Generation 4

glutathionation · 0.23

*C1C=CC(N(CCNCCCCOC2=CC(=N)C(=CCC=O)C=C2)CC(=O)O)=C(Cl)C1(O)Cl |$GSH;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|