Hex-5-en-2-one

Chemical name	Hex-5-en-2-one
CAS number	109-49-9
Flavouring type	substances
FL No.	07.162
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7989
IUPAC Name	hex-5-en-2-one
InChI	InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
InChI Key	RNDVGJZUHCKENF-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CCC=C
Molecular Formula	C6H10O
Wikipedia	5-hexen-2-one

From Pubchem

Property Name	Property Value
Molecular Weight	98.145
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	74.2
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A g A A B I A A Q A A A A A A g 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 = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	98.073
Exact Mass	98.073
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+	0.9883
Human Intestinal Absorption	HIA+	0.9907
Caco-2 Permeability	Caco2+	0.8553
P-glycoprotein Substrate	Non-substrate	0.7095
P-glycoprotein Inhibitor	Non-inhibitor	0.7730
P-glycoprotein Inhibitor	Non-inhibitor	0.8684
Renal Organic Cation Transporter	Non-inhibitor	0.8487
Distribution
Subcellular localization	Plasma membrane	0.3937
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7897
CYP450 2D6 Substrate	Non-substrate	0.8570
CYP450 3A4 Substrate	Non-substrate	0.6698
CYP450 1A2 Inhibitor	Inhibitor	0.6345
CYP450 2C9 Inhibitor	Non-inhibitor	0.9489
CYP450 2D6 Inhibitor	Non-inhibitor	0.9650
CYP450 2C19 Inhibitor	Non-inhibitor	0.8757
CYP450 3A4 Inhibitor	Non-inhibitor	0.9595
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8490
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7893
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9571
AMES Toxicity	AMES toxic	0.6367
Carcinogens	Carcinogens	0.5493
Fish Toxicity	High FHMT	0.8988
Tetrahymena Pyriformis Toxicity	Low TPT	0.5758
Honey Bee Toxicity	High HBT	0.7771
Biodegradation	Ready biodegradable	0.7678
Acute Oral Toxicity	III	0.8121
Carcinogenicity (Three-class)	Non-required	0.6869

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2567	LogS
Caco-2 Permeability	1.6360	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0316	LD50, mol/kg
Fish Toxicity	0.7606	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3186	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Ketones
Alternative Parents	Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.