Reducymol

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Reducymol stable oxygenation prediction

Reducymol unstable oxygenation prediction

Reducymol dehydrogenation prediction

Reducymol reduction prediction

Reducymol hydrolysis prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1ccc(C(O)(c2cnc(O)nc2)C2CC2)cc1 Epoxidation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COc1ccc(C(O)(C2=CN3OC3(O)N=C2)C2CC2)cc1 Quinonation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

COC1=CC(=O)C(C(O)(C2=CN3OC3(O)N=C2)C2CC2)=CC1=O gsh prediction

COC1=CC(=O)C(C(O)(C2=CN3OC3(O)N=C2)C2CC2)=CC1=O protein prediction

COC1=CC(=O)C(C(O)(C2=CN3OC3(O)N=C2)C2CC2)=CC1=O cyanide prediction

COC1=CC(=O)C(C(O)(C2=CN3OC3(O)N=C2)C2CC2)=CC1=O dna prediction

Generation 4

glutathionation · 0.30

*C1C(=O)C(C(O)(C2=CN3OC3(O)N=C2)C2CC2)=CC(O)=C1OC |$GSH;;;;;;;;;;;;;;;;;;;;;;;$|