Substrate
/
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
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stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 1
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Indometacin
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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COC1=CC(=O)c2c(c(CC(=O)O)c(C)n2C(=O)c2ccc(Cl)cc2)C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 3
Select a metabolite to form the next generation.
glutathionation
Probability 0.65
0.65
protein
Probability 0.60
0.60
dna
Probability 0.05
0.05
dna
Probability 0.03
0.03
glutathionation
Probability 0.01
0.01
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