6-DECENOIC ACID

From www.fda.gov

2D Structure
CID	5362594
IUPAC Name	(E)-dec-6-enoic acid
InChI	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-5H,2-3,6-9H2,1H3,(H,11,12)/b5-4+
InChI Key	IZOFWCYKCWUJBY-SNAWJCMRSA-N
Canonical SMILES	CCCC=CCCCCC(=O)O
Molecular Formula	C10H18O2
Wikipedia	(6E)-6-decenoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	170.252
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	139.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A Q A A E g A A I A A O I S 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 = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	170.131
Exact Mass	170.131
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9337
Human Intestinal Absorption	HIA+	0.9955
Caco-2 Permeability	Caco2+	0.7898
P-glycoprotein Substrate	Non-substrate	0.6620
P-glycoprotein Inhibitor	Non-inhibitor	0.9504
P-glycoprotein Inhibitor	Non-inhibitor	0.9074
Renal Organic Cation Transporter	Non-inhibitor	0.9411
Distribution
Subcellular localization	Plasma membrane	0.6593
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7685
CYP450 2D6 Substrate	Non-substrate	0.9047
CYP450 3A4 Substrate	Non-substrate	0.7077
CYP450 1A2 Inhibitor	Inhibitor	0.7917
CYP450 2C9 Inhibitor	Non-inhibitor	0.8602
CYP450 2D6 Inhibitor	Non-inhibitor	0.9564
CYP450 2C19 Inhibitor	Non-inhibitor	0.9434
CYP450 3A4 Inhibitor	Non-inhibitor	0.9420
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9438
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8889
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9529
AMES Toxicity	Non AMES toxic	0.8664
Carcinogens	Non-carcinogens	0.6336
Fish Toxicity	High FHMT	0.9476
Tetrahymena Pyriformis Toxicity	High TPT	0.9983
Honey Bee Toxicity	High HBT	0.7381
Biodegradation	Ready biodegradable	0.8227
Acute Oral Toxicity	IV	0.5506
Carcinogenicity (Three-class)	Non-required	0.6276

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0177	LogS
Caco-2 Permeability	1.4535	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5650	LD50, mol/kg
Fish Toxicity	1.7692	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1606	pIGC50, ug/L

From admetSAR

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 Unsaturated fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Unsaturated 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.