Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Azocarmine g anion
O=S(=O)([O-])c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)cc1
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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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O=S(=O)([O-])c1ccc(Nc2cc3c(nc4c([n+]3-c3ccccc3)C=CC3OC43)c3ccc(S(=O)(=O)[O-])cc23)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
O=S(=O)([O-])c1ccc(Nc2cc(O)c(N=C3C(=Nc4ccccc4)C=CC4OC34)c3ccc(S(=O)(=O)[O-])cc23)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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O=S(=O)([O-])c1ccc2c(N=C3C(=Nc4ccccc4)C=CC4OC34)c(O)ccc2c1
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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 4
Select a metabolite to form the next generation.
hydrogenation
Probability 0.33
0.33
hydroxylation
Probability 0.20
0.20
hydrogenation
Probability 0.20
0.20
sulfur reduction
Probability 0.20
0.20
15o
sulfur reduction
Probability 0.20
0.20
15o
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