2-hydroxyoctanoic acid   Click here for help

GtoPdb Ligand ID: 5796

Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.53
Molecular weight 160.11
XLogP 2.04
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC(C(=O)O)O
Isomeric SMILES CCCCCCC(C(=O)O)O
InChI InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChI Key JKRDADVRIYVCCY-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA3 receptor Hs Agonist Full agonist 5.4 pEC50 - 1
pEC50 5.4 (EC50 4x10-6 M) [1]