Substrate
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Generation 1
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
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Generation 1
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4-chloro-benzoic acid
O=C(O)c1ccc(Cl)cc1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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stable oxygenation
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unstable oxygenation
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dehydrogenation
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reduction
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hydrolysis
Generation 2
Select a metabolite to form the next generation.
oxidative dehalogenation
Probability 0.08
0.08
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Acidum hydrochloricum
oxidative dehalogenation
Probability 0.08
0.08
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P-hydroxybenzoic acid
reductive dehalogenation
Probability 0.00
0.00
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Acidum hydrochloricum
reductive dehalogenation
Probability 0.00
0.00
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Benzoic acid
oxidative dehalogenation
Probability 0.00
0.00
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Showing 5 of 7 metabolites
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