1-Nonene-3-one

Chemical name	1-Nonene-3-one
CAS number	24415-26-7
Flavouring type	substances
FL No.	07.210
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	181106
IUPAC Name	non-1-en-3-one
InChI	InChI=1S/C9H16O/c1-3-5-6-7-8-9(10)4-2/h4H,2-3,5-8H2,1H3
InChI Key	HILCQVNWWOARMT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC(=O)C=C
Molecular Formula	C9H16O

From Pubchem

Property Name	Property Value
Molecular Weight	140.226
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Complexity	105.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A G g A A A A A A C A S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I A A E A A E g A A B I A A A A A A A A A g A A A A I E I i I C 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	17.1
Monoisotopic Mass	140.12
Exact Mass	140.12
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9836
Human Intestinal Absorption	HIA+	0.9959
Caco-2 Permeability	Caco2+	0.8560
P-glycoprotein Substrate	Non-substrate	0.6304
P-glycoprotein Inhibitor	Non-inhibitor	0.6854
P-glycoprotein Inhibitor	Non-inhibitor	0.6848
Renal Organic Cation Transporter	Non-inhibitor	0.8546
Distribution
Subcellular localization	Plasma membrane	0.5844
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8383
CYP450 2D6 Substrate	Non-substrate	0.8544
CYP450 3A4 Substrate	Non-substrate	0.6608
CYP450 1A2 Inhibitor	Inhibitor	0.7997
CYP450 2C9 Inhibitor	Non-inhibitor	0.9294
CYP450 2D6 Inhibitor	Non-inhibitor	0.9576
CYP450 2C19 Inhibitor	Non-inhibitor	0.9217
CYP450 3A4 Inhibitor	Non-inhibitor	0.9732
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7785
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7010
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8488
AMES Toxicity	Non AMES toxic	0.9090
Carcinogens	Carcinogens	0.5723
Fish Toxicity	High FHMT	0.9764
Tetrahymena Pyriformis Toxicity	High TPT	0.9867
Honey Bee Toxicity	High HBT	0.7516
Biodegradation	Ready biodegradable	0.7358
Acute Oral Toxicity	III	0.5681
Carcinogenicity (Three-class)	Non-required	0.7033

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8425	LogS
Caco-2 Permeability	1.3613	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7298	LD50, mol/kg
Fish Toxicity	-0.2511	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.4160	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
Direct Parent	Enones
Alternative Parents	Acryloyl compounds Ketones Hydrocarbon derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.