Substrate
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Generation 1
XenoSite
Almitrine
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
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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Acrolein
C=CC=O
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 2
Select a metabolite to form the next generation.
dehydration
Probability 0.61
0.61
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Propene
dehydration
Probability 0.61
0.61
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15o
hydrogenation
Probability 0.61
0.61
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Allyl alcohol
oxygen reduction
Probability 0.61
0.61
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Allyl alcohol
epoxidation
Probability 0.23
0.23
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2-oxiranecarboxaldehyde
Showing 5 of 18 metabolites
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