Adomet

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Adomet Epoxidation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O stable oxygenation prediction

C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O unstable oxygenation prediction

C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O dehydrogenation prediction

C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O reduction prediction

C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O hydrolysis prediction

Generation 2

dealkylation · 0.25

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Nc1ncnc2c1N1OC1N2