Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Azocarmine g free acid
O=S(=O)(O)c1ccc(N=c2cc3n(-c4ccccc4)c4ccccc4nc-3c3ccc(S(=O)(=O)O)cc23)cc1
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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O=S(=O)(O)c1ccc2c3nc4ccccc4n(-c4ccccc4)c-3cc(=NC3=CC4OC4(S(=O)(=O)O)C=C3)c2c1
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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=S(=O)(O)c1ccc2c3nc4ccccc4n(-c4ccccc4)c-3cc(=NC3=CC4OC4(O)C=C3)c2c1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
Show metabolites
O=C1C=Cc2c(nc3c([n+]2-c2ccccc2)=CC(=NC2=CC4OC4(O)C=C2)c2cc(S(=O)(=O)O)ccc2-3)=C1
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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.
epoxidation
Probability 0.13
0.13
epoxidation
Probability 0.08
0.08
epoxidation
Probability 0.04
0.04
epoxidation
Probability 0.00
0.00
epoxidation
Probability 0.00
0.00
Showing 5 of 16 metabolites
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