Methyl dec-(4Z)-enoate

Chemical name	Methyl dec-(4Z)-enoate
CAS number	7367-83-1
COE number	10784
Flavouring type	substances
FL No.	09.638
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5352371
IUPAC Name	methyl (Z)-dec-4-enoate
InChI	InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-
InChI Key	CRHITZQXHNFRAZ-FPLPWBNLSA-N
Canonical SMILES	CCCCCC=CCCC(=O)OC
Molecular Formula	C11H20O2
Wikipedia	(4Z)-methyl 4-decenoate

From Pubchem

Property Name	Property Value
Molecular Weight	184.279
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	150.0
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 I A A Q A A A A A E g A A I A A 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	184.146
Exact Mass	184.146
XLogP3	None
XLogP3-AA	3.4
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	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9838
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.8177
P-glycoprotein Substrate	Non-substrate	0.6747
P-glycoprotein Inhibitor	Non-inhibitor	0.8472
P-glycoprotein Inhibitor	Non-inhibitor	0.6780
Renal Organic Cation Transporter	Non-inhibitor	0.8934
Distribution
Subcellular localization	Plasma membrane	0.6788
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8474
CYP450 2D6 Substrate	Non-substrate	0.8876
CYP450 3A4 Substrate	Non-substrate	0.6171
CYP450 1A2 Inhibitor	Inhibitor	0.5466
CYP450 2C9 Inhibitor	Non-inhibitor	0.9433
CYP450 2D6 Inhibitor	Non-inhibitor	0.9530
CYP450 2C19 Inhibitor	Non-inhibitor	0.9415
CYP450 3A4 Inhibitor	Non-inhibitor	0.9705
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8518
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8861
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9003
AMES Toxicity	Non AMES toxic	0.9321
Carcinogens	Carcinogens	0.5217
Fish Toxicity	High FHMT	0.9580
Tetrahymena Pyriformis Toxicity	High TPT	0.9958
Honey Bee Toxicity	High HBT	0.7976
Biodegradation	Ready biodegradable	0.8105
Acute Oral Toxicity	III	0.6390
Carcinogenicity (Three-class)	Non-required	0.7273

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8977	LogS
Caco-2 Permeability	1.2275	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7357	LD50, mol/kg
Fish Toxicity	0.3195	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1527	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.