Details of the Drug

General Information of Drug (ID: DMMILJS)

Drug Name
2-hydroxyoctanoic acid
Synonyms
2-Hydroxyoctanoic acid; 617-73-2; 2-Hydroxycaprylic acid; 2-Hydroxy-n-octanoic Acid; hydroxycaprylic acid; 2-hydroxy caprylic acid; Hydroxyoctanoate; 2-hydroxy-octanoic acid; Octanoic acid, hydroxy-; alpha-Hydroxycaprylic acid; 2-Hydroxyoctanoate; alpha-Hydroxyoctanoic acid; (+/-)-2-Hydroxyoctanoic acid; JKRDADVRIYVCCY-UHFFFAOYSA-N; MFCD00014410; 2-Hydroxycaprylate; alpha-Hydroxyoctanoate; alpha-Hydroxycaprylate; 2-hydroxyoctans; Octanoic acid, 2-hydroxy-; a-Hydroxycaprylate; a-Hydroxyoctanoate; EINECS 210-524-3; NSC 189703
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 160.21
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H16O3
IUPAC Name
2-hydroxyoctanoic acid
Canonical 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)
InChIKey
JKRDADVRIYVCCY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
94180
ChEBI ID
CHEMBL4447980
CAS Number
617-73-2
TTD ID
D0Q3QI
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hydroxycarboxylic acid receptor 3 (HCAR3) TT8WFXV HCAR3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5796).
2 Deorphanization of GPR109B as a receptor for the beta-oxidation intermediate 3-OH-octanoic acid and its role in the regulation of lipolysis. J Biol Chem. 2009 Aug 14;284(33):21928-33.