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
Cc1c(C)c2c(c(C)c1O)CCC(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 2
Show metabolites
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC(C(N)=O)S(=O)C(=O)O)cc1)O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 3
Show metabolites
CC1=C(O)C2(C)OC2(C)C2=C1CCC(C)(COc1ccc(CC(C(N)=O)S(=O)C(=O)O)cc1)O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 4
Show metabolites
C=C1C(=O)C2(C)OC2(C)C2=C1CCC(C)(COc1ccc(CC(C(N)=O)S(=O)C(=O)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 5
Maximum generation reached — metabolites here can't start another hop.
epoxidation
Probability 0.11
0.11
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epoxidation
Probability 0.08
0.08
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epoxidation
Probability 0.00
0.00
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epoxidation
Probability 0.00
0.00
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epoxidation
Probability 0.00
0.00
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