Substrate
/
Generation 1
/
Generation 2
/
Generation 3
XenoSite
Bathophenanthroline disulfonic acid
O=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)ccnc23)cc1
CHEBI
Copy JSON
Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
Show metabolites
O=C1C=C(c2ccc(S(=O)(=O)O)cc2)c2ccc3c(c2=N1)=NC(=O)C=C3c1ccc(S(=O)(=O)O)cc1
Copy JSON
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
O=C1C=C(c2ccc(S(=O)(=O)O)cc2)c2ccc3c(c2=N1)=NC(=O)C1OC31c1ccc(S(=O)(=O)O)cc1
Copy JSON
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=C1N=c2c(ccc3c2=NC(O)C=C3c2ccc(S(=O)(=O)O)cc2)C2(c3ccc(S(=O)(=O)O)cc3)OC12
Copy JSON
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
protein
Probability 0.01
0.01
glutathionation
Probability 0.00
0.00
cyanide
Probability 0.00
0.00