Substrate
/
Generation 1
/
Generation 2
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=c2[nH]n(CCCC=O)c(=O)s2)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=CC(N=c2[nH]n(CCCC=O)c(=O)s2)=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 3
Select a metabolite to form the next generation.
hydrolysis
Probability 0.62
0.62
Methanol
hydrolysis
Probability 0.62
0.62
hydrolysis
Probability 0.62
0.62
dehydration
Probability 0.17
0.17
dehydration
Probability 0.17
0.17
15o
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