Substrate
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Generation 1
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Generation 2
XenoSite
Acetylindoxyl
CC(=O)n1cc(O)c2ccccc21
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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Indoxyl
Oc1c[nH]c2ccccc12
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 2
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Isatin
O=C1Nc2ccccc2C1=O
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 3
Select a metabolite to form the next generation.
dehydration
Probability 0.56
0.56
15o
dehydration
Probability 0.56
0.56
Oxindole
hydrogenation
Probability 0.56
0.56
Dioxindole
oxygen reduction
Probability 0.56
0.56
Dioxindole
dehydration
Probability 0.29
0.29
15o
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