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
Troglitazone
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
CHEBI
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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=C1C(=O)C(C)=C(C)C2=C1CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
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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=C1C(=O)C(C)=C(C)C2=C1CCC(C)(COc1ccc(CC(SC(=O)O)C(N)=O)cc1)O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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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 3
Show metabolites
C=C1C(=O)C(C)=C(C)C2=C1CCC(C)(COc1ccc(CC(=O)C(N)=O)cc1)O2
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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
C=C1C(=O)C(C)=C(C)C2=C1CCC(C)(COC1=CC3OC3(CC(=O)C(N)=O)C=C1)O2
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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.
epoxidation
Probability 0.13
0.13
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epoxidation
Probability 0.12
0.12
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epoxidation
Probability 0.10
0.10
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epoxidation
Probability 0.09
0.09
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epoxidation
Probability 0.06
0.06
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