Ursodeoxycholic acid

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Ursodeoxycholic acid stable oxygenation prediction

Ursodeoxycholic acid unstable oxygenation prediction

Ursodeoxycholic acid dehydrogenation prediction

Ursodeoxycholic acid reduction prediction

Ursodeoxycholic acid hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

CC(CCC(=O)O)C1CCC2C3C(O)CC(CC(O)CO)C(C)(C)C3CCC12C UGT Conjugation prediction

Generation 2

Select a metabolite to form the next generation.