Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Alectinib cation
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.[H+]
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
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CCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 2
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CCc1cc2c(cc1N1CCC(O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
Show metabolites
CCc1cc2c(cc1N1CCC(O)CC1)C(C)(C)c1[nH]c3c(c1C2=O)=CC1OC1(C#N)C=3
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
glutathionation
Probability 0.44
0.44
dna
Probability 0.20
0.20
dna
Probability 0.13
0.13
protein
Probability 0.10
0.10
glutathionation
Probability 0.05
0.05
Showing 5 of 8 metabolites
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