Substrate
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Generation 1
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Generation 2
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Generation 3
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Generation 4
XenoSite
Reducymol
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 1
Show metabolites
COC1=CC=C(C(O)(c2cncnc2)C2CC2)C2OC12
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 2
Show metabolites
COc1ccc(C(O)(c2cncnc2)C2CC2)c2c1O2
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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 3
Show metabolites
COc1ccc(C(O)(C(C=N)=CN=C=O)C2CC2)c2c1O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 4
Show metabolites
COc1ccc(C(O)(C(C=N)=CO)C2CC2)c2c1O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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gsh
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protein
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cyanide
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dna
Generation 5
Maximum generation reached — metabolites here can't start another hop.
glutathionation
Probability 0.43
0.43
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protein
Probability 0.42
0.42
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dna
Probability 0.29
0.29
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cyanide
Probability 0.06
0.06
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