Substrate
Generation 1
Generation 2
Generation 3

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(N2C=NC34OC23N=CN=C4N)C(O)C1O N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[S+](CCC(O)C(=O)O)CC1OC(N2C=NC34OC23N=CN=C4N)C(O)C1O stable oxygenation prediction

C[S+](CCC(O)C(=O)O)CC1OC(N2C=NC34OC23N=CN=C4N)C(O)C1O unstable oxygenation prediction

C[S+](CCC(O)C(=O)O)CC1OC(N2C=NC34OC23N=CN=C4N)C(O)C1O dehydrogenation prediction

C[S+](CCC(O)C(=O)O)CC1OC(N2C=NC34OC23N=CN=C4N)C(O)C1O reduction prediction

C[S+](CCC(O)C(=O)O)CC1OC(N2C=NC34OC23N=CN=C4N)C(O)C1O hydrolysis prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

C[S+](CCC(O)C(=O)O)CC1OC(N(C=N)C23N=CN=C(N)C2(O)O3)C(O)C1O Quinonation prediction