3,3,6-Trimethylhepta-1,5-dien-4-one

Chemical name	3,3,6-Trimethylhepta-1,5-dien-4-one
CAS number	546-49-6
Flavouring type	substances
FL No.	07.204
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	68346
IUPAC Name	3,3,6-trimethylhepta-1,5-dien-4-one
InChI	InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
InChI Key	OTYVBQZXUNBRTK-UHFFFAOYSA-N
Canonical SMILES	CC(=CC(=O)C(C)(C)C=C)C
Molecular Formula	C10H16O
Wikipedia	isoartemisia ketone

From Pubchem

Property Name	Property Value
Molecular Weight	152.237
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	193.0
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 D g S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g A A A A A A Q A A A A A A g A A I A Q I A A A A J 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	152.12
Exact Mass	152.12
XLogP3	None
XLogP3-AA	3.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9459
Human Intestinal Absorption	HIA+	0.9904
Caco-2 Permeability	Caco2+	0.6958
P-glycoprotein Substrate	Non-substrate	0.6573
P-glycoprotein Inhibitor	Non-inhibitor	0.6261
P-glycoprotein Inhibitor	Non-inhibitor	0.8886
Renal Organic Cation Transporter	Non-inhibitor	0.9066
Distribution
Subcellular localization	Mitochondria	0.4978
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8697
CYP450 2D6 Substrate	Non-substrate	0.9005
CYP450 3A4 Substrate	Non-substrate	0.5109
CYP450 1A2 Inhibitor	Non-inhibitor	0.8317
CYP450 2C9 Inhibitor	Non-inhibitor	0.8276
CYP450 2D6 Inhibitor	Non-inhibitor	0.9415
CYP450 2C19 Inhibitor	Non-inhibitor	0.7299
CYP450 3A4 Inhibitor	Non-inhibitor	0.8474
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6710
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9634
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9459
AMES Toxicity	Non AMES toxic	0.9363
Carcinogens	Carcinogens	0.6904
Fish Toxicity	High FHMT	0.7093
Tetrahymena Pyriformis Toxicity	Low TPT	0.7057
Honey Bee Toxicity	High HBT	0.8952
Biodegradation	Not ready biodegradable	0.7113
Acute Oral Toxicity	III	0.6487
Carcinogenicity (Three-class)	Non-required	0.5093

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4840	LogS
Caco-2 Permeability	1.7135	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3085	LD50, mol/kg
Fish Toxicity	0.8476	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4423	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'.