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
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Generation 1
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COC(=O)CSC1=CC(N=c2sc(=O)n3n2CCCC3)=C(F)C(=O)C1=O
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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 2
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O=CCSC1=CC(N=c2sc(=O)n3n2CCCC3)=C(F)C(=O)C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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O=CCSC12OC1C(N=c1sc(=O)n3n1CCCC3)=C(F)C(=O)C2=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 4
Select a metabolite to form the next generation.
dealkylation
Probability 0.28
0.28
dealkylation
Probability 0.28
0.28
dealkylation
Probability 0.10
0.10
dealkylation
Probability 0.10
0.10
dealkylation
Probability 0.10
0.10
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