Substrate
/
Generation 1
XenoSite
Acetonylacetone
CC(=O)CCC(C)=O
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 1
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Propylacetone
CCCCC(C)=O
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 2
Select a metabolite to form the next generation.
dehydration
Probability 0.54
0.54
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Hexane
dehydration
Probability 0.54
0.54
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15o
hydrogenation
Probability 0.54
0.54
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Hexan-2-ol
oxygen reduction
Probability 0.54
0.54
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Hexan-2-ol
hydroxylation
Probability 0.15
0.15
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6-hydroxy-2-hexanone
Showing 5 of 43 metabolites
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