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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Acrylic acid
C=CC(=O)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.
hydrogenation
Probability 0.21
0.21
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Propionic acid
hydroxylation
Probability 0.12
0.12
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3-hydroxypropenoate
hydroxylation
Probability 0.12
0.12
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epoxidation
Probability 0.07
0.07
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hydroxylation
Probability 0.03
0.03
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2-hydroxyacrylic acid
Showing 5 of 22 metabolites
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