HEPTANOIC ACID

Relevant Data

From www.fda.gov

2D Structure
CID	8094
IUPAC Name	heptanoic acid
InChI	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChI Key	MNWFXJYAOYHMED-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC(=O)O
Molecular Formula	CH3(CH2)5COOH
Wikipedia	heptanoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	130.187
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	79.0
CACTVS Substructure Key Fingerprint	A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A C A g A A C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I y C C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	130.099
Exact Mass	130.099
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9488
Human Intestinal Absorption	HIA+	0.9888
Caco-2 Permeability	Caco2+	0.8326
P-glycoprotein Substrate	Non-substrate	0.6321
P-glycoprotein Inhibitor	Non-inhibitor	0.9598
P-glycoprotein Inhibitor	Non-inhibitor	0.9277
Renal Organic Cation Transporter	Non-inhibitor	0.9266
Distribution
Subcellular localization	Mitochondria	0.5152
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7886
CYP450 2D6 Substrate	Non-substrate	0.8956
CYP450 3A4 Substrate	Non-substrate	0.6982
CYP450 1A2 Inhibitor	Inhibitor	0.8326
CYP450 2C9 Inhibitor	Non-inhibitor	0.8808
CYP450 2D6 Inhibitor	Non-inhibitor	0.9554
CYP450 2C19 Inhibitor	Non-inhibitor	0.9578
CYP450 3A4 Inhibitor	Non-inhibitor	0.9484
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9322
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8868
AMES Toxicity	Non AMES toxic	0.9865
Carcinogens	Non-carcinogens	0.6452
Fish Toxicity	High FHMT	0.9144
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.6691
Biodegradation	Ready biodegradable	0.8795
Acute Oral Toxicity	IV	0.6378
Carcinogenicity (Three-class)	Non-required	0.7057

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-3.5022	LogS
Caco-2 Permeability	1.3950	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3275	LD50, mol/kg
Fish Toxicity	1.8920	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3852	pIGC50, ug/L

From admetSAR

Route of Exposure	None
Mechanism of Toxicity	None
Metabolism	None
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	None
Health Effects	None
Treatment	None
Reference	Jones PM, Butt YM, Bennett MJ: Effects of odd-numbered medium-chain fatty acids on the accumulation of long-chain 3-hydroxy-fatty acids in long-chain L-3-hydroxyacyl CoA dehydrogenase and mitochondrial trifunctional protein deficient skin fibroblasts. Mol Genet Metab. 2004 Feb;81(2):96-9.[14741189 ] Grislain L, Gele P, Bromet N, Luijten W, Volland JP, Mocaer E, Kamoun A: Metabolism of amineptine in rat, dog and man. Eur J Drug Metab Pharmacokinet. 1990 Oct-Dec;15(4):339-45.[2088771 ] Buccellati C, Sala A, Rossoni G, Capra V, Rovati GE, Di Gennaro A, Folco G, Colli S, Casagrande C: Pharmacological characterization of 2NTX-99 [4-methoxy-N1-(4-trans-nitrooxycyclohexyl)-N3-(3-pyridinylmethyl)-1,3-benzenedica rboxamide], a potential antiatherothrombotic agent with antithromboxane and nitric oxide donor activity in platelet and vascular preparations. J Pharmacol Exp Ther. 2006 May;317(2):830-7. Epub 2006 Jan 6.[16399881 ]

From T3DB

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Straight chain fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

From ClassyFire

General Function:: Receptor binding
Specific Function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular Weight:: 16359.535 Da

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

From T3DB

Synonyms:	ENANTHIC ACID
Chemical Names:	HEPTANOIC ACID
CAS number:	111-14-8
COE number:	28
JECFA number:	96
FEMA number:	3348
Evaluation year:	1997
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Meeting:	49
Specs Code:	N
Report:	TRS 884-JECFA 49/29
Tox Monograph:	FAS 40-JECFA 49/147
Specification:	COMPENDIUM ADDENDUM 5/FNP 52 Add.5/214

Chemical name	Heptanoic acid
CAS number	111-14-8
COE number	28
JECFA number	96
Flavouring type	substances
FL No.	08.028
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	JECFA