Pentano-1,5-lactone

Chemical name	Pentano-1,5-lactone
CAS number	542-28-9
COE number	10907
Flavouring type	substances
FL No.	10.055
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	10953
IUPAC Name	oxan-2-one
InChI	InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
InChI Key	OZJPLYNZGCXSJM-UHFFFAOYSA-N
Canonical SMILES	C1CCOC(=O)C1
Molecular Formula	C5H8O2
Wikipedia	delta-valerolactone

From Pubchem

Property Name	Property Value
Molecular Weight	100.117
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	78.1
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 A C g g A I A 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 C I B 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	100.052
Exact Mass	100.052
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9536
Human Intestinal Absorption	HIA+	0.9720
Caco-2 Permeability	Caco2+	0.7373
P-glycoprotein Substrate	Non-substrate	0.8002
P-glycoprotein Inhibitor	Non-inhibitor	0.9663
P-glycoprotein Inhibitor	Non-inhibitor	0.9894
Renal Organic Cation Transporter	Non-inhibitor	0.7842
Distribution
Subcellular localization	Mitochondria	0.7330
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8508
CYP450 2D6 Substrate	Non-substrate	0.8720
CYP450 3A4 Substrate	Non-substrate	0.7147
CYP450 1A2 Inhibitor	Non-inhibitor	0.8626
CYP450 2C9 Inhibitor	Non-inhibitor	0.8735
CYP450 2D6 Inhibitor	Non-inhibitor	0.9559
CYP450 2C19 Inhibitor	Non-inhibitor	0.8244
CYP450 3A4 Inhibitor	Non-inhibitor	0.9785
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9767
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8533
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9713
AMES Toxicity	Non AMES toxic	0.9190
Carcinogens	Non-carcinogens	0.9316
Fish Toxicity	Low FHMT	0.8418
Tetrahymena Pyriformis Toxicity	Low TPT	0.5771
Honey Bee Toxicity	High HBT	0.7164
Biodegradation	Ready biodegradable	0.8198
Acute Oral Toxicity	III	0.7624
Carcinogenicity (Three-class)	Non-required	0.6570

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.0170	LogS
Caco-2 Permeability	1.6779	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5393	LD50, mol/kg
Fish Toxicity	2.6207	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.2717	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.