Substrate
Generation 1
Generation 2
Generation 3
Generation 4

Adenosine

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Adenosine Quinonation prediction

Generation 1

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

Nc1ncnc2c1=NC(=O)[N+]=2C1OC(CO)C(O)C1O N-Dealkylation prediction

Generation 2

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(N)=NC=NC1=[N+](C(=O)O)C1OC(CO)C(O)C1O Epoxidation prediction

Generation 3

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CN2OC12N stable oxygenation prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CN2OC12N unstable oxygenation prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CN2OC12N dehydrogenation prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CN2OC12N reduction prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CN2OC12N hydrolysis prediction

Generation 4

Phase 1 Reactivity Epoxidation Quinonation N-Dealkylation UGT Conjugation

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CNOC1(N)O gsh prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CNOC1(N)O protein prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CNOC1(N)O cyanide prediction

N=C1C(=[N+](C(=O)O)C2OC(CO)C(O)C2O)N=CNOC1(N)O dna prediction