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
CHEBI:28837
CAS Number
124-07-2
DrugBank ID
DB04519
TTD ID
D0XS4G

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
Caspase-1 (CASP1) OTZ3YQFU CASP1_HUMAN Post-Translational Modifications [3]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [4]
Guanine nucleotide-binding protein subunit alpha-15 (GNA15) OTFYRZGV GNA15_HUMAN Drug Response [5]
Intercellular adhesion molecule 1 (ICAM1) OTTOIX77 ICAM1_HUMAN Gene/Protein Processing [3]
Interleukin-1 beta (IL1B) OT0DWXXB IL1B_HUMAN Gene/Protein Processing [3]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [4]
Peroxisome proliferator-activated receptor alpha (PPARA) OTK095PP PPARA_HUMAN Protein Interaction/Cellular Processes [6]
Peroxisome proliferator-activated receptor gamma (PPARG) OTHMARHO PPARG_HUMAN Protein Interaction/Cellular Processes [6]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [3]
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 Some non-sensitizers upregulate CD54 expression by activation of the NLRP3 inflammasome in THP-1 cells. J Toxicol Sci. 2019;44(3):213-224. doi: 10.2131/jts.44.213.
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.
5 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.
6 In vitro activity of a panel of per- and polyfluoroalkyl substances (PFAS), fatty acids, and pharmaceuticals in peroxisome proliferator-activated receptor (PPAR) alpha, PPAR gamma, and estrogen receptor assays. Toxicol Appl Pharmacol. 2022 Aug 15;449:116136. doi: 10.1016/j.taap.2022.116136. Epub 2022 Jun 22.