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
Adomet
C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 1
Show metabolites
C[S+](CCC(N)C(=O)O)CC1OC(N2c3ncnc(N)c3N3OC32)C(O)C1O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 2
Show metabolites
C[S+](CCC(N)C(=O)O)CC1OC(N=C2N=CN=C(N)C2=[N+]2CO2)C(O)C1O
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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
C[S+](CCC(N)C(=O)O)CC1OC(N=C2N=CN=C(N)C2=NOC(=O)O)C(O)C1O
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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 4
Show metabolites
C[S+](CCC(N)C(=O)O)CC1OC(N=C2N=CN=C(N)C2NOC(=O)O)C(O)C1O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 5
Maximum generation reached — metabolites here can't start another hop.
glucuronidation
Probability 0.21
0.21
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glucuronidation
Probability 0.14
0.14
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glucuronidation
Probability 0.08
0.08
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glucuronidation
Probability 0.01
0.01
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