Hex-2-eno-1,4-lactone

Chemical name	Hex-2-eno-1,4-lactone
CAS number	2407-43-4
Flavouring type	substances
FL No.	10.046
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	16997
IUPAC Name	2-ethyl-2H-furan-5-one
InChI	InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3
InChI Key	GOUILHYTHSOMQJ-UHFFFAOYSA-N
Canonical SMILES	CCC1C=CC(=O)O1
Molecular Formula	C6H8O2
Wikipedia	5-ethyl-2(5H)-furanone

From Pubchem

Property Name	Property Value
Molecular Weight	112.128
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	127.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A A I Q A C E A A A g A A I I Y I 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	112.052
Exact Mass	112.052
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9840
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6667
P-glycoprotein Substrate	Non-substrate	0.7786
P-glycoprotein Inhibitor	Non-inhibitor	0.7813
P-glycoprotein Inhibitor	Non-inhibitor	0.9615
Renal Organic Cation Transporter	Non-inhibitor	0.8923
Distribution
Subcellular localization	Mitochondria	0.4589
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7672
CYP450 2D6 Substrate	Non-substrate	0.8987
CYP450 3A4 Substrate	Non-substrate	0.7034
CYP450 1A2 Inhibitor	Non-inhibitor	0.7620
CYP450 2C9 Inhibitor	Non-inhibitor	0.8621
CYP450 2D6 Inhibitor	Non-inhibitor	0.9633
CYP450 2C19 Inhibitor	Non-inhibitor	0.6166
CYP450 3A4 Inhibitor	Non-inhibitor	0.9679
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7452
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8977
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9795
AMES Toxicity	Non AMES toxic	0.6240
Carcinogens	Non-carcinogens	0.7814
Fish Toxicity	Low FHMT	0.5776
Tetrahymena Pyriformis Toxicity	High TPT	0.8631
Honey Bee Toxicity	High HBT	0.8484
Biodegradation	Ready biodegradable	0.8175
Acute Oral Toxicity	III	0.8934
Carcinogenicity (Three-class)	Non-required	0.4249

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8825	LogS
Caco-2 Permeability	1.2323	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5820	LD50, mol/kg
Fish Toxicity	1.7384	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6431	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.