Non-2-en-4-one

Chemical name	Non-2-en-4-one
CAS number	32064-72-5
COE number	11162
Flavouring type	substances
FL No.	07.187
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	448996
IUPAC Name	(E)-non-2-en-4-one
InChI	InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+
InChI Key	WTAYWTBOEQYGOG-QPJJXVBHSA-N
Canonical SMILES	CCCCCC(=O)C=CC
Molecular Formula	C9H16O
Wikipedia	(2E)-2-nonen-4-one

From Pubchem

Property Name	Property Value
Molecular Weight	140.226
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Complexity	114.0
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 C A E A A E g A A B I A A Q A A A A A A g A A I A Y M I 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 = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	140.12
Exact Mass	140.12
XLogP3	None
XLogP3-AA	2.7
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	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9907
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2+	0.8817
P-glycoprotein Substrate	Non-substrate	0.6176
P-glycoprotein Inhibitor	Non-inhibitor	0.7846
P-glycoprotein Inhibitor	Non-inhibitor	0.8289
Renal Organic Cation Transporter	Non-inhibitor	0.8904
Distribution
Subcellular localization	Plasma membrane	0.4338
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8281
CYP450 2D6 Substrate	Non-substrate	0.8519
CYP450 3A4 Substrate	Non-substrate	0.6221
CYP450 1A2 Inhibitor	Inhibitor	0.7749
CYP450 2C9 Inhibitor	Non-inhibitor	0.9463
CYP450 2D6 Inhibitor	Non-inhibitor	0.9472
CYP450 2C19 Inhibitor	Non-inhibitor	0.9385
CYP450 3A4 Inhibitor	Non-inhibitor	0.9734
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7417
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8237
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8329
AMES Toxicity	Non AMES toxic	0.9367
Carcinogens	Carcinogens	0.6301
Fish Toxicity	High FHMT	0.7701
Tetrahymena Pyriformis Toxicity	High TPT	0.9521
Honey Bee Toxicity	High HBT	0.7645
Biodegradation	Ready biodegradable	0.8004
Acute Oral Toxicity	III	0.7232
Carcinogenicity (Three-class)	Non-required	0.6952

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4530	LogS
Caco-2 Permeability	1.5121	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8010	LD50, mol/kg
Fish Toxicity	1.4488	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7523	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'.