Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Reducymol
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
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 1
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COc1ccc(C(O)(C2=CN3OC3N=C2)C2CC2)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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COC1=CC(=O)C(C(O)(C2=CN3OC3N=C2)C2CC2)=CC1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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COC1=CC(=O)C(C(O)(C2=CN3OC3N3OC23)C2CC2)=CC1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
glutathionation
Probability 0.28
0.28
protein
Probability 0.21
0.21
protein
Probability 0.11
0.11
glutathionation
Probability 0.10
0.10
dna
Probability 0.03
0.03
Showing 5 of 8 metabolites
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