6-Methyl-3-hepten-2-one

Chemical name	6-Methyl-3-hepten-2-one
CAS number	2009-74-7
Flavouring type	substances
FL No.	07.258
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5462986
IUPAC Name	(E)-6-methylhept-3-en-2-one
InChI	InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+
InChI Key	RSNMTAYSENLHOW-GQCTYLIASA-N
Canonical SMILES	CC(C)CC=CC(=O)C
Molecular Formula	C8H14O
Wikipedia	(3E)-6-methyl-3-hepten-2-one

From Pubchem

Property Name	Property Value
Molecular Weight	126.199
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	112.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 D Q 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 A A A E g A A A A A A Q A A A A A A g A A I A Y I A A A A 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 = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	126.104
Exact Mass	126.104
XLogP3	None
XLogP3-AA	2.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9903
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2+	0.7881
P-glycoprotein Substrate	Non-substrate	0.7599
P-glycoprotein Inhibitor	Non-inhibitor	0.7436
P-glycoprotein Inhibitor	Non-inhibitor	0.5778
Renal Organic Cation Transporter	Non-inhibitor	0.9217
Distribution
Subcellular localization	Mitochondria	0.3983
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8035
CYP450 2D6 Substrate	Non-substrate	0.8607
CYP450 3A4 Substrate	Non-substrate	0.6069
CYP450 1A2 Inhibitor	Non-inhibitor	0.7293
CYP450 2C9 Inhibitor	Non-inhibitor	0.9292
CYP450 2D6 Inhibitor	Non-inhibitor	0.9494
CYP450 2C19 Inhibitor	Non-inhibitor	0.9214
CYP450 3A4 Inhibitor	Non-inhibitor	0.9728
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7640
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9343
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9162
AMES Toxicity	Non AMES toxic	0.8864
Carcinogens	Carcinogens	0.7558
Fish Toxicity	High FHMT	0.7768
Tetrahymena Pyriformis Toxicity	High TPT	0.8937
Honey Bee Toxicity	High HBT	0.8449
Biodegradation	Ready biodegradable	0.6116
Acute Oral Toxicity	III	0.5068
Carcinogenicity (Three-class)	Non-required	0.5460

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0737	LogS
Caco-2 Permeability	1.5734	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5975	LD50, mol/kg
Fish Toxicity	1.5175	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5780	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'.