Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Action
COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 1
Show metabolites
COC(=O)CSC12C=C(N=c3sc(=O)n4n3CCCC4)C(F)=CC1(Cl)O2
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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
COC(=O)CSC12C=C(N=c3sc(=O)[nH]n3CCCC=O)C(F)=CC1(Cl)O2
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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
COC(=O)CSC12C=C(N=C(SC=O)N(N)CCCC=O)C(F)=CC1(Cl)O2
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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 4
Select a metabolite to form the next generation.
hydrolysis
Probability 0.62
0.62
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Methanol
hydrolysis
Probability 0.62
0.62
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hydrolysis
Probability 0.62
0.62
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hydrogenation
Probability 0.15
0.15
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dealkylation
Probability 0.13
0.13
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Showing 5 of 114 metabolites
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