Substrate
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Generation 1
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Generation 2
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
Generation 1
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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
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N=CC=C(c1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1O)N=CC1OC21c1ccc(S(=O)(=O)O)cc1
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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
Select a metabolite to form the next generation.
hydrogenation
Probability 0.15
0.15
epoxidation
Probability 0.08
0.08
epoxidation
Probability 0.07
0.07
hydrogenation
Probability 0.06
0.06
hydrogenation
Probability 0.04
0.04
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