2-Decen-1,4-lactone

Chemical name	2-Decen-1,4-lactone
CAS number	2518-53-8
Flavouring type	substances
FL No.	10.060
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	102833
IUPAC Name	2-hexyl-2H-furan-5-one
InChI	InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h7-9H,2-6H2,1H3
InChI Key	DKHZWQLGZWVFFH-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC1C=CC(=O)O1
Molecular Formula	C10H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	168.236
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	173.0
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 Q 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 C I A C D S C A A A A A A g A A A I C A A A A E g A B A I A I Q A C E A A E g A A I I Y O A w K 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	168.115
Exact Mass	168.115
XLogP3	None
XLogP3-AA	3.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9831
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7469
P-glycoprotein Substrate	Non-substrate	0.6452
P-glycoprotein Inhibitor	Non-inhibitor	0.7940
P-glycoprotein Inhibitor	Non-inhibitor	0.7326
Renal Organic Cation Transporter	Non-inhibitor	0.8228
Distribution
Subcellular localization	Plasma membrane	0.6778
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7788
CYP450 2D6 Substrate	Non-substrate	0.8534
CYP450 3A4 Substrate	Non-substrate	0.5929
CYP450 1A2 Inhibitor	Non-inhibitor	0.5125
CYP450 2C9 Inhibitor	Non-inhibitor	0.8836
CYP450 2D6 Inhibitor	Non-inhibitor	0.9379
CYP450 2C19 Inhibitor	Non-inhibitor	0.5777
CYP450 3A4 Inhibitor	Non-inhibitor	0.8843
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8103
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7502
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9177
AMES Toxicity	Non AMES toxic	0.9672
Carcinogens	Non-carcinogens	0.8653
Fish Toxicity	High FHMT	0.9040
Tetrahymena Pyriformis Toxicity	High TPT	0.9931
Honey Bee Toxicity	High HBT	0.7794
Biodegradation	Ready biodegradable	0.7021
Acute Oral Toxicity	III	0.5757
Carcinogenicity (Three-class)	Non-required	0.6308

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5137	LogS
Caco-2 Permeability	1.2038	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4598	LD50, mol/kg
Fish Toxicity	0.8982	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6254	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans
Subclass	Furanones
Intermediate Tree Nodes	Not available
Direct Parent	Butenolides
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Enoate esters Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.