Methyl 5-hydroxydecanoate

Chemical name	Methyl 5-hydroxydecanoate
CAS number	101853-47-8
Flavouring type	substances
FL No.	09.633
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	14029718
IUPAC Name	methyl 5-hydroxydecanoate
InChI	InChI=1S/C11H22O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h10,12H,3-9H2,1-2H3
InChI Key	KJAPWGDDKZVZNV-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(CCCC(=O)OC)O
Molecular Formula	C11H22O3

From Pubchem

Property Name	Property Value
Molecular Weight	202.294
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Complexity	146.0
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 B S g g A I C C A A A B g 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 E B I A A A A A Q A A E A A A A A A G I 7 K z 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	46.5
Monoisotopic Mass	202.157
Exact Mass	202.157
XLogP3	None
XLogP3-AA	2.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9372
Human Intestinal Absorption	HIA+	0.9739
Caco-2 Permeability	Caco2+	0.7748
P-glycoprotein Substrate	Non-substrate	0.5408
P-glycoprotein Inhibitor	Non-inhibitor	0.8689
P-glycoprotein Inhibitor	Non-inhibitor	0.6026
Renal Organic Cation Transporter	Non-inhibitor	0.9064
Distribution
Subcellular localization	Mitochondria	0.8037
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8466
CYP450 2D6 Substrate	Non-substrate	0.8878
CYP450 3A4 Substrate	Non-substrate	0.5915
CYP450 1A2 Inhibitor	Non-inhibitor	0.6544
CYP450 2C9 Inhibitor	Non-inhibitor	0.8723
CYP450 2D6 Inhibitor	Non-inhibitor	0.9446
CYP450 2C19 Inhibitor	Non-inhibitor	0.9405
CYP450 3A4 Inhibitor	Non-inhibitor	0.9539
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9246
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9532
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7945
AMES Toxicity	Non AMES toxic	0.9702
Carcinogens	Non-carcinogens	0.7037
Fish Toxicity	High FHMT	0.7742
Tetrahymena Pyriformis Toxicity	High TPT	0.9944
Honey Bee Toxicity	High HBT	0.7441
Biodegradation	Ready biodegradable	0.8998
Acute Oral Toxicity	III	0.6732
Carcinogenicity (Three-class)	Non-required	0.7375

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0569	LogS
Caco-2 Permeability	1.1112	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6725	LD50, mol/kg
Fish Toxicity	1.8879	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2882	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohols
Alternative Parents	Monocarboxylic acids and derivatives Methyl esters Hydrocarbon derivatives Organic oxides Fatty acid methyl esters Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty alcohol - Fatty acid methyl ester - Fatty acid ester - Methyl ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.