HET0016   Click here for help

GtoPdb Ligand ID: 11373

Synonyms: HET-0016
PDB Ligand
Compound class: Synthetic organic
Comment: HET0016 is a tool comound that is used to investigate CYP4 family enzymes. It is known to inhibit CYP4A11 [1] and CYP4F [2] enzymes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 44.62
Molecular weight 206.14
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCc1ccc(c(c1)C)N=CNO
Isomeric SMILES CCCCc1ccc(c(c1)C)N=CNO
InChI InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)
InChI Key LYNOGBKNFIHKLE-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel