Substrate
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Generation 1
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Generation 2
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Generation 3
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Generation 4
XenoSite
Azure c cation
CNc1ccc2nc3ccc(N)cc3[s+]c2c1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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stable oxygenation
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unstable oxygenation
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dehydrogenation
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reduction
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hydrolysis
Generation 1
Show metabolites
Thionine(1+)
Nc1ccc2nc3ccc(N)cc3[s+]c2c1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 2
Show metabolites
N=C1C=CC(N)=CC1=[S+]c1cc(N)ccc1O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 3
Show metabolites
N=C1C=CC(N)=CC1=[S+]C1=C(O)C2OC2C(N)=C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 4
Show metabolites
N=C1C=CC(N)=CC1=[S+]c1cc(N)c2c(c1O)O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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gsh
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protein
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cyanide
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dna
Generation 5
Maximum generation reached — metabolites here can't start another hop.
glutathionation
Probability 0.79
0.79
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dna
Probability 0.63
0.63
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protein
Probability 0.59
0.59
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cyanide
Probability 0.00
0.00
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