Details of the Drug

General Information of Drug (ID: DMLGS82)

Drug Name
Caprylic acid
Synonyms
octanoic acid; caprylic acid; 124-07-2; n-octanoic acid; n-caprylic acid; Octylic acid; octoic acid; n-octylic acid; n-Octoic acid; neo-fat 8; 1-heptanecarboxylic acid; Enantic acid; Octic acid; C-8 acid; Caprylsaeure; capryloate; Kaprylsaeure; Hexacid 898; Acido octanoico; Acide octanoique; 0ctanoic acid; Acidum octanocium; Caprylic acid (natural); Kyselina kaprylova; Fatty acids, C6-10; octylate; Octansaeure; Acide octanoique [French]; 1-octanoic acid; Acidum octanocium [Latin]; Acido octanoico [Spanish]; NSC 5024; Kyselina kaprylova [C
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 144.21
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H16O2
IUPAC Name
octanoic acid
Canonical SMILES
CCCCCCCC(=O)O
InChI
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey
WWZKQHOCKIZLMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
379
ChEBI ID
CHEMBL324846
CAS Number
124-07-2
UNII
OBL58JN025
DrugBank ID
DB04519
TTD ID
D0XS4G
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA) TTPH97Y FAB1_MYCTU Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Guanine nucleotide-binding protein subunit alpha-15 (GNA15) OTFYRZGV GNA15_HUMAN Drug Response [3]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [4]
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: 4585).
2 Characterization of ochratoxin A transport by human organic anion transporters. Life Sci. 2001 Sep 21;69(18):2123-35.
3 Identification of specific ligands for orphan olfactory receptors. G protein-dependent agonism and antagonism of odorants. J Biol Chem. 2005 Mar 25;280(12):11807-15. doi: 10.1074/jbc.M411508200. Epub 2004 Dec 14.
4 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.