Substrate
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Generation 1
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Generation 2
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(N3CCOCC3)CC1)C(C)(C)c1[nH]c3c(c1C2=O)C1OC1C(C#N)=C3
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC=C1C=C2C(=O)c3c([nH]c4c3C3OC3C(C#N)=C4)C(C)(C)C2=CC1=NCCC(CC)N1CCOCC1
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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 3
Select a metabolite to form the next generation.
hydrogenation
Probability 0.22
0.22
dealkylation
Probability 0.13
0.13
Morpholine
dealkylation
Probability 0.13
0.13
dealkylation
Probability 0.13
0.13
dehydration
Probability 0.12
0.12
Showing 5 of 136 metabolites
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