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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:30813
CAS Number: 334-48-5
DrugBank ID: DB03600
TTD ID: D0E7NO

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]

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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 (PPARG)	OTHMARHO	PPARG_HUMAN	Gene/Protein Processing	[4]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A)	OTHCDQ22	PRGC1_HUMAN	Gene/Protein Processing	[5]
UDP-glucuronosyltransferase 1A3	OTUEOER3	UD13_HUMAN	Biotransformations	[6]

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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: 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	Structure-dependent binding and activation of perfluorinated compounds on human peroxisome proliferator-activated receptor . Toxicol Appl Pharmacol. 2014 Sep 15;279(3):275-283. doi: 10.1016/j.taap.2014.06.020. Epub 2014 Jul 3.
5	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.
6	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.