Substrate
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Generation 1
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Generation 2
XenoSite
Troglitazone
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
CHEBI
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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 1
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Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC(=O)C(=O)NC(=O)S)cc1)O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 2
Show metabolites
Ho‒co‒sh
O=C(O)S
CHEBI
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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 3
Select a metabolite to form the next generation.
sulfur oxidation
Probability 0.33
0.33
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sulfur oxidation
Probability 0.33
0.33
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sulfur oxidation
Probability 0.33
0.33
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hydrolysis
Probability 0.17
0.17
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Carbonic acid
hydrolysis
Probability 0.17
0.17
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Formic acid
Showing 5 of 18 metabolites
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