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
Generation 1
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COC(=O)CSc1cc(N=c2sc(=O)[nH]n2CCCC(=O)O)c(F)cc1Cl
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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COC(=O)CSC1=C(Cl)C(=O)C(=O)C(N=c2sc(=O)[nH]n2CCCC(=O)O)=C1
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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 3
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O=C(O)CCCn1[nH]c(=O)sc1=NC1=CC(SCC(=O)O)=C(Cl)C(=O)C1=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.
protein
Probability 0.46
0.46
dna
Probability 0.45
0.45
protein
Probability 0.34
0.34
glutathionation
Probability 0.33
0.33
glutathionation
Probability 0.28
0.28
Showing 5 of 8 metabolites
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