Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Acetylcaranine
CC(=O)OC1CC=C2CCN3Cc4cc5c(cc4C1C23)OCO5
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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CC(=O)OC1CC=C2CCNC2C1c1cc2c(cc1CO)OCO2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC(=O)OC1CC=C2CCNC2C1C1=CC(=O)C(=O)C=C1CO
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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CC(=O)OC1CC=C2CCNC2C1C1=CC(=O)C(=O)C2OC12CO
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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 4
Select a metabolite to form the next generation.
hydrolysis
Probability 0.77
0.77
(11c)acetic acid
hydrolysis
Probability 0.77
0.77
An oxidized polyvinyl alcohol
hydrolysis
Probability 0.77
0.77
dehydration
Probability 0.33
0.33
dehydration
Probability 0.33
0.33
15o
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