Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Anthraniloyl-coa
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
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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stable oxygenation
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unstable oxygenation
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dehydrogenation
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reduction
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hydrolysis
Generation 1
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NCCSC(=O)c1ccccc1N
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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
NCCSC(=O)C1=C(N)C2OC2C=C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 3
Show metabolites
NC1=C(C(=O)SCC(=O)O)C=CC2OC12
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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 0.20
0.20
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hydrolysis
Probability 0.20
0.20
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hydrolysis
Probability 0.20
0.20
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Thioglycolic acid
hydrogenation
Probability 0.15
0.15
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sulfur oxidation
Probability 0.10
0.10
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Showing 5 of 66 metabolites
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