Substrate
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Generation 1
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Generation 2
XenoSite
Azo-dye hapten
O=S(=O)(O)c1ccc(O)c(N=Nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(Nc4ncnc(Nc5ccc6c(O)c(N=Nc7cc(S(=O)(=O)O)ccc7O)c(S(=O)(=O)O)cc6c5S(=O)(=O)O)n4)ccc3c2O)c1
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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Nc1ccc2c(O)c(N=Nc3cc(S(=O)(=O)O)ccc3O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
Nc1ccc2c(c1S(=O)(=O)O)C1OC1(S(=O)(=O)O)C(N=Nc1cc(S(=O)(=O)O)ccc1O)=C2O
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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.
epoxide opening
Probability 0.16
0.16
epoxide opening
Probability 0.16
0.16
hydrogenation
Probability 0.13
0.13
dealkylation
Probability 0.03
0.03
dealkylation
Probability 0.03
0.03
Acide sulfonique
Showing 5 of 137 metabolites
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