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: CHEBI:86543
CAS Number: 617-73-2
TTD ID: D0Q3QI

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)

MIA Detail

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.