Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Bathophenanthroline disulfonic acid
O=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)ccnc23)cc1
CHEBI
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Description
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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 1
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O=S(=O)(O)c1ccc(C2=C3C=Cc4c(-c5ccc(S(=O)(=O)O)cc5)ccnc4C34ON4C=C2)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
O=C=CC(=C1C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc2C12NO2)c1ccc(S(=O)(=O)O)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
Show metabolites
O=C=CC(C1=CC(=O)C(S(=O)(=O)O)=CC1=O)=C1C=Cc2c(-c3ccc(S(=O)(=O)O)cc3)ccnc2C12NO2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
protein
Probability 0.26
0.26
glutathionation
Probability 0.14
0.14
dna
Probability 0.12
0.12
protein
Probability 0.06
0.06
glutathionation
Probability 0.05
0.05
Showing 5 of 8 metabolites
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