3-Methylnonano-1,4-lactone

Chemical name	3-Methylnonano-1,4-lactone
CAS number	33673-62-0
Flavouring type	substances
FL No.	10.052
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	97707
IUPAC Name	4-methyl-5-pentyloxolan-2-one
InChI	InChI=1S/C10H18O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h8-9H,3-7H2,1-2H3
InChI Key	LOQFOBUZYRBURV-UHFFFAOYSA-N
Canonical SMILES	CCCCCC1C(CC(=O)O1)C
Molecular Formula	C10H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	170.252
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	154.0
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 S 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 D R 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 K y O C O 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	170.131
Exact Mass	170.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9824
Human Intestinal Absorption	HIA+	0.9975
Caco-2 Permeability	Caco2+	0.7830
P-glycoprotein Substrate	Non-substrate	0.6906
P-glycoprotein Inhibitor	Non-inhibitor	0.7741
P-glycoprotein Inhibitor	Non-inhibitor	0.7486
Renal Organic Cation Transporter	Non-inhibitor	0.8378
Distribution
Subcellular localization	Mitochondria	0.5004
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8334
CYP450 2D6 Substrate	Non-substrate	0.8437
CYP450 3A4 Substrate	Non-substrate	0.5435
CYP450 1A2 Inhibitor	Non-inhibitor	0.6792
CYP450 2C9 Inhibitor	Non-inhibitor	0.8952
CYP450 2D6 Inhibitor	Non-inhibitor	0.9209
CYP450 2C19 Inhibitor	Non-inhibitor	0.7288
CYP450 3A4 Inhibitor	Non-inhibitor	0.8164
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7986
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8896
AMES Toxicity	Non AMES toxic	0.9657
Carcinogens	Non-carcinogens	0.8482
Fish Toxicity	High FHMT	0.8343
Tetrahymena Pyriformis Toxicity	High TPT	0.9010
Honey Bee Toxicity	High HBT	0.7503
Biodegradation	Ready biodegradable	0.6506
Acute Oral Toxicity	III	0.7189
Carcinogenicity (Three-class)	Non-required	0.6911

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1261	LogS
Caco-2 Permeability	1.3101	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5180	LD50, mol/kg
Fish Toxicity	1.1855	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2151	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactones
Subclass	Gamma butyrolactones
Intermediate Tree Nodes	Not available
Direct Parent	Gamma butyrolactones
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Gamma butyrolactone - Tetrahydrofuran - 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 gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.