Acetyl-coa

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Acetyl-coa Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-] stable oxygenation prediction

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-] unstable oxygenation prediction

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-] dehydrogenation prediction

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-] reduction prediction

CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-] hydrolysis prediction

Generation 2

hydrolysis · 0.26

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c2N=CN2OC32N)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC=O