Substrate
/
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
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
Show metabolites
O=S(=O)(O)c1ccc(-c2ccnc3c4c(ccc23)C2(c3ccc(S(=O)(=O)O)cc3)OC2C=N4)cc1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
O=C1C(=O)c2c(-c3ccc(S(=O)(=O)O)cc3)ccnc2C2=C1C1(c3ccc(S(=O)(=O)O)cc3)OC1C=N2
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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
Show metabolites
O=C1CC2=C(N=CC3OC23c2ccc(S(=O)(=O)O)cc2)c2nccc(-c3ccc(S(=O)(=O)O)cc3)c21
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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.
dna
Probability 0.03
0.03
glutathionation
Probability 0.01
0.01
protein
Probability 0.01
0.01
cyanide
Probability 0.00
0.00