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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N=C1C(=O)C=c2c(O)c(N=Nc3cc(S(=O)(=O)O)ccc3O)c(S(=O)(=O)O)cc2=C1S(=O)(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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N=Nc1c(S(=O)(=O)O)cc2c(c1O)=CC(=O)C(=N)C=2S(=O)(=O)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.
hydrogenation
Probability 0.47
0.47
hydrogenation
Probability 0.24
0.24
dehydration
Probability 0.19
0.19
dehydration
Probability 0.19
0.19
15o
hydrogenation
Probability 0.19
0.19
Showing 5 of 72 metabolites
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