Heptano-1,5-lactone

Chemical name	Heptano-1,5-lactone
CAS number	3301-90-4
COE number	10660
Flavouring type	substances
FL No.	10.045
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	102968
IUPAC Name	6-ethyloxan-2-one
InChI	InChI=1S/C7H12O2/c1-2-6-4-3-5-7(8)9-6/h6H,2-5H2,1H3
InChI Key	JFVQYQDTHWLYHG-UHFFFAOYSA-N
Canonical SMILES	CCC1CCCC(=O)O1
Molecular Formula	C7H12O2
Wikipedia	δ-heptalactone

From Pubchem

Property Name	Property Value
Molecular Weight	128.171
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	110.0
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 A A A A A A k 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 I A A A A C A A A E A A A A A A G I z C D 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	128.084
Exact Mass	128.084
XLogP3	None
XLogP3-AA	1.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9581
Human Intestinal Absorption	HIA+	0.9884
Caco-2 Permeability	Caco2+	0.8013
P-glycoprotein Substrate	Non-substrate	0.6293
P-glycoprotein Inhibitor	Non-inhibitor	0.8692
P-glycoprotein Inhibitor	Non-inhibitor	0.9374
Renal Organic Cation Transporter	Non-inhibitor	0.8113
Distribution
Subcellular localization	Mitochondria	0.4765
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8125
CYP450 2D6 Substrate	Non-substrate	0.8538
CYP450 3A4 Substrate	Non-substrate	0.6414
CYP450 1A2 Inhibitor	Non-inhibitor	0.7113
CYP450 2C9 Inhibitor	Non-inhibitor	0.8862
CYP450 2D6 Inhibitor	Non-inhibitor	0.9368
CYP450 2C19 Inhibitor	Non-inhibitor	0.7378
CYP450 3A4 Inhibitor	Non-inhibitor	0.9306
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9299
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7296
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9068
AMES Toxicity	Non AMES toxic	0.9414
Carcinogens	Non-carcinogens	0.9004
Fish Toxicity	Low FHMT	0.6493
Tetrahymena Pyriformis Toxicity	Low TPT	0.5373
Honey Bee Toxicity	High HBT	0.7170
Biodegradation	Ready biodegradable	0.6426
Acute Oral Toxicity	III	0.8954
Carcinogenicity (Three-class)	Non-required	0.6702

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8146	LogS
Caco-2 Permeability	1.3647	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4628	LD50, mol/kg
Fish Toxicity	1.9872	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8878	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactones
Subclass	Delta valerolactones
Intermediate Tree Nodes	Not available
Direct Parent	Delta valerolactones
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Carbonyl compounds Oxanes
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Delta_valerolactone - Delta valerolactone - Oxane - 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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.