Substrate
/
Generation 1
/
Generation 2
XenoSite
Paracetamol
CC(=O)Nc1ccc(O)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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Hydroquinone
Oc1ccc(O)cc1
CHEBI
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Description
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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 2
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Hydroxyhydroquinone
Oc1ccc(O)c(O)c1
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 3
Select a metabolite to form the next generation.
hydroxylation
Probability 0.05
0.05
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hydroxylation
Probability 0.04
0.04
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Benzene-1,2,3,4-tetrol
dehydrogenation
Probability 0.03
0.03
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Hydroxybenzoquinone
dehydrogenation
Probability 0.03
0.03
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hydroxylation
Probability 0.03
0.03
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1,2,3,5-tetrahydroxybenzene
Showing 5 of 41 metabolites
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