Methyl 3-acetoxyhexanoate

Chemical name	Methyl 3-acetoxyhexanoate
CAS number	21188-60-3
COE number	10755
Flavouring type	substances
FL No.	09.629
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	89463
IUPAC Name	methyl 3-acetyloxyhexanoate
InChI	InChI=1S/C9H16O4/c1-4-5-8(13-7(2)10)6-9(11)12-3/h8H,4-6H2,1-3H3
InChI Key	ODICPWSNEYHYSJ-UHFFFAOYSA-N
Canonical SMILES	CCCC(CC(=O)OC)OC(=O)C
Molecular Formula	C9H16O4

From Pubchem

Property Name	Property Value
Molecular Weight	188.223
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	177.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O 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 B S 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 Y A A A A C A A A F I A A A A A G 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	52.6
Monoisotopic Mass	188.105
Exact Mass	188.105
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9786
Human Intestinal Absorption	HIA+	0.9461
Caco-2 Permeability	Caco2+	0.6458
P-glycoprotein Substrate	Non-substrate	0.6293
P-glycoprotein Inhibitor	Non-inhibitor	0.6878
P-glycoprotein Inhibitor	Inhibitor	0.5103
Renal Organic Cation Transporter	Non-inhibitor	0.9183
Distribution
Subcellular localization	Mitochondria	0.7615
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8759
CYP450 2D6 Substrate	Non-substrate	0.8829
CYP450 3A4 Substrate	Non-substrate	0.5662
CYP450 1A2 Inhibitor	Non-inhibitor	0.8357
CYP450 2C9 Inhibitor	Non-inhibitor	0.8775
CYP450 2D6 Inhibitor	Non-inhibitor	0.9464
CYP450 2C19 Inhibitor	Non-inhibitor	0.8816
CYP450 3A4 Inhibitor	Non-inhibitor	0.9171
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8899
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9312
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8998
AMES Toxicity	Non AMES toxic	0.9393
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.7919
Tetrahymena Pyriformis Toxicity	High TPT	0.5841
Honey Bee Toxicity	High HBT	0.7804
Biodegradation	Ready biodegradable	0.9214
Acute Oral Toxicity	III	0.8929
Carcinogenicity (Three-class)	Non-required	0.6661

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1801	LogS
Caco-2 Permeability	0.7854	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7404	LD50, mol/kg
Fish Toxicity	1.1265	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4071	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	Methyl esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - 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.