Substrate
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Generation 1
/
Generation 2
XenoSite
Acemetacin
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
CHEBI
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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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Cc1c(CC(=O)OCC(=O)O)c2c(n1C(=O)c1ccc(Cl)cc1)=CC(=O)C(=O)C=2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC(NC(=O)c1ccc(Cl)cc1)=C(CC(=O)OCC(=O)O)C1=CC(=O)C(=O)C=C1O
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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 3
Select a metabolite to form the next generation.
hydrolysis
Probability 0.80
0.80
hydrolysis
Probability 0.80
0.80
hydrolysis
Probability 0.80
0.80
Glycolic acid
dehydration
Probability 0.24
0.24
dehydration
Probability 0.24
0.24
15o
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