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
Astemizole
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 1
Show metabolites
COc1ccc(CCNCCC(CCO)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
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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
COC12C=CC(CCNCCC(CCO)Nc3nc4ccccc4n3Cc3ccc(F)cc3)=CC1O2
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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
COC12C=CC(CCNCCC(CCO)Nc3nc4ccccc4n3C=C3C=CC(F)=CC3=O)=CC1O2
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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 4
Show metabolites
Formaldehyde
C=O
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 5
Maximum generation reached — metabolites here can't start another hop.
hydrogenation
Probability 0.44
0.44
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Methanol
hydroxylation
Probability 0.01
0.01
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Formic acid
dehydration
Probability 0.00
0.00
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Tennesine hydride
dehydration
Probability 0.00
0.00
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15o
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