Details of the Drug

General Information of Drug (ID: DM8FMYL)

Drug Name
Decanoic Acid
Synonyms
Decanoic acid; CAPRIC ACID; 334-48-5; n-Decanoic acid; n-Capric acid; Decylic acid; Caprinic acid; Decoic acid; n-Decylic acid; n-Decoic acid; 1-Nonanecarboxylic acid; Caprynic acid; Neo-fat 10; Hexacid 1095; decanoate; tert-DECANOIC ACID; C10 fatty acid; Versatic 10 acid; Versatic 10; Fatty acid(C10); NSC 5025; Econosan Acid Sanitizer; Decanoic acid (natural); UNII-4G9EDB6V73; FEMA No. 2364; CCRIS 4610; HSDB 2751; Emery 659; C10:0; EINECS 206-376-4; EPA Pesticide Chemical Code 128955; BRN 1754556; AI3-04453; 4G9EDB6V73; CHEBI:30813
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) 172.26
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H20O2
IUPAC Name
decanoic acid
Canonical SMILES
CCCCCCCCCC(=O)O
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey
GHVNFZFCNZKVNT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2969
ChEBI ID
CHEMBL107498
CAS Number
334-48-5
UNII
4G9EDB6V73
DrugBank ID
DB03600
TTD ID
D0E7NO
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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
Claudin-1 (CLDN1) OT27KV99 CLD1_HUMAN Protein Interaction/Cellular Processes [3]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [4]
UDP-glucuronosyltransferase 1A3 OTUEOER3 UD13_HUMAN Biotransformations [5]
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: 5532).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Difructose anhydride III and sodium caprate activate paracellular transport via different intracellular events in Caco-2 cells. Life Sci. 2006 Jun 20;79(4):401-10. doi: 10.1016/j.lfs.2006.01.044. Epub 2006 Mar 29.
4 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.
5 In vitro studies in microsomes from rat and human liver, kidney, and intestine suggest that perfluorooctanoic acid is not a substrate for microsomal UDP-glucuronosyltransferases. Drug Chem Toxicol. 2005;28(3):281-7. doi: 10.1081/dct-200064468.