Methyl deca-4,8-dienoate

Chemical name	Methyl deca-4,8-dienoate
CAS number	1191-03-3
COE number	10782
Flavouring type	substances
FL No.	09.640
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53426062
IUPAC Name	methyl deca-4,8-dienoate
InChI	InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3
InChI Key	ZYNYTTXGMNCKDP-UHFFFAOYSA-N
Canonical SMILES	CC=CCCC=CCCC(=O)OC
Molecular Formula	C11H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	182.263
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	181.0
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 A A A A C A C A g A I C C A A A B A 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 A A A Q A A A A A E g A A I A A I 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	182.131
Exact Mass	182.131
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9818
Human Intestinal Absorption	HIA+	0.9759
Caco-2 Permeability	Caco2+	0.7680
P-glycoprotein Substrate	Non-substrate	0.7262
P-glycoprotein Inhibitor	Non-inhibitor	0.8881
P-glycoprotein Inhibitor	Non-inhibitor	0.7006
Renal Organic Cation Transporter	Non-inhibitor	0.8570
Distribution
Subcellular localization	Plasma membrane	0.4423
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8226
CYP450 2D6 Substrate	Non-substrate	0.8915
CYP450 3A4 Substrate	Non-substrate	0.6107
CYP450 1A2 Inhibitor	Non-inhibitor	0.7082
CYP450 2C9 Inhibitor	Non-inhibitor	0.9573
CYP450 2D6 Inhibitor	Non-inhibitor	0.9650
CYP450 2C19 Inhibitor	Non-inhibitor	0.9658
CYP450 3A4 Inhibitor	Non-inhibitor	0.9803
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8941
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8532
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9306
AMES Toxicity	Non AMES toxic	0.8663
Carcinogens	Non-carcinogens	0.5555
Fish Toxicity	High FHMT	0.9142
Tetrahymena Pyriformis Toxicity	High TPT	0.9913
Honey Bee Toxicity	High HBT	0.8113
Biodegradation	Ready biodegradable	0.6321
Acute Oral Toxicity	III	0.8749
Carcinogenicity (Three-class)	Non-required	0.7668

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4717	LogS
Caco-2 Permeability	1.1575	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7888	LD50, mol/kg
Fish Toxicity	0.5997	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9772	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid methyl esters
Alternative Parents	Monocarboxylic acids and derivatives Methyl esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.