Isobutyl tetradecanoate

Chemical name	Isobutyl tetradecanoate
CAS number	25263-97-2
COE number	10712
Flavouring type	substances
FL No.	09.594
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	91361
IUPAC Name	2-methylpropyl tetradecanoate
InChI	InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(19)20-16-17(2)3/h17H,4-16H2,1-3H3
InChI Key	SKVCWXRLKHBEKW-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCC(=O)OCC(C)C
Molecular Formula	C18H36O2
Wikipedia	isobutyl myristate

From Pubchem

Property Name	Property Value
Molecular Weight	284.484
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Complexity	212.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 D Q C g g A I C C A A A B A 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 C A A A E A A A A A A G I y K 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	26.3
Monoisotopic Mass	284.272
Exact Mass	284.272
XLogP3	None
XLogP3-AA	7.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9776
Human Intestinal Absorption	HIA+	0.9954
Caco-2 Permeability	Caco2+	0.7438
P-glycoprotein Substrate	Non-substrate	0.6817
P-glycoprotein Inhibitor	Non-inhibitor	0.8788
P-glycoprotein Inhibitor	Non-inhibitor	0.8206
Renal Organic Cation Transporter	Non-inhibitor	0.8863
Distribution
Subcellular localization	Mitochondria	0.6287
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8618
CYP450 2D6 Substrate	Non-substrate	0.8895
CYP450 3A4 Substrate	Non-substrate	0.5671
CYP450 1A2 Inhibitor	Non-inhibitor	0.6515
CYP450 2C9 Inhibitor	Non-inhibitor	0.9046
CYP450 2D6 Inhibitor	Non-inhibitor	0.9350
CYP450 2C19 Inhibitor	Non-inhibitor	0.9226
CYP450 3A4 Inhibitor	Non-inhibitor	0.9623
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8715
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9439
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8455
AMES Toxicity	Non AMES toxic	0.9535
Carcinogens	Carcinogens	0.6413
Fish Toxicity	High FHMT	0.9316
Tetrahymena Pyriformis Toxicity	High TPT	0.9898
Honey Bee Toxicity	High HBT	0.7797
Biodegradation	Ready biodegradable	0.8805
Acute Oral Toxicity	III	0.8938
Carcinogenicity (Three-class)	Non-required	0.6057

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3807	LogS
Caco-2 Permeability	1.2457	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6008	LD50, mol/kg
Fish Toxicity	0.8899	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7247	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 esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid 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 esters. These are carboxylic ester derivatives of a fatty acid.