Substrate
/
Generation 1
XenoSite
Ac-tyr-val-ala-asp-afc
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
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CC(=O)NC(C=C1C=CC(=O)C=C1)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 2
Select a metabolite to form the next generation.
hydrolysis
Probability 0.50
0.50
hydrolysis
Probability 0.50
0.50
hydrolysis
Probability 0.50
0.50
Coumarin 151
hydrolysis
Probability 0.42
0.42
hydrolysis
Probability 0.42
0.42
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