2,6,6-Trimethylcyclohex-2-en-1-one

Chemical name	2,6,6-Trimethylcyclohex-2-en-1-one
CAS number	20013-73-4
Flavouring type	substances
FL No.	07.202
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	88332
IUPAC Name	2,6,6-trimethylcyclohex-2-en-1-one
InChI	InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3
InChI Key	NAXZOZQQIIMORY-UHFFFAOYSA-N
Canonical SMILES	CC1=CCCC(C1=O)(C)C
Molecular Formula	C9H14O
Wikipedia	2,6,6-trimethyl-2-cyclohexen-1-one

From Pubchem

Property Name	Property Value
Molecular Weight	138.21
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	187.0
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 g 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 A 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 g A A P 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	138.104
Exact Mass	138.104
XLogP3	None
XLogP3-AA	2.2
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+	0.9423
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8109
P-glycoprotein Substrate	Non-substrate	0.5127
P-glycoprotein Inhibitor	Non-inhibitor	0.5150
P-glycoprotein Inhibitor	Non-inhibitor	0.8322
Renal Organic Cation Transporter	Non-inhibitor	0.7997
Distribution
Subcellular localization	Mitochondria	0.4293
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8179
CYP450 2D6 Substrate	Non-substrate	0.8337
CYP450 3A4 Substrate	Substrate	0.6620
CYP450 1A2 Inhibitor	Non-inhibitor	0.6935
CYP450 2C9 Inhibitor	Non-inhibitor	0.8757
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Non-inhibitor	0.8130
CYP450 3A4 Inhibitor	Non-inhibitor	0.9352
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7759
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9117
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9115
AMES Toxicity	Non AMES toxic	0.9334
Carcinogens	Non-carcinogens	0.8076
Fish Toxicity	High FHMT	0.7234
Tetrahymena Pyriformis Toxicity	Low TPT	0.5374
Honey Bee Toxicity	High HBT	0.8599
Biodegradation	Not ready biodegradable	0.5796
Acute Oral Toxicity	III	0.8391
Carcinogenicity (Three-class)	Non-required	0.5010

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6283	LogS
Caco-2 Permeability	2.1334	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8266	LD50, mol/kg
Fish Toxicity	1.2095	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1139	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Cyclic ketones
Direct Parent	Cyclohexenones
Alternative Parents	Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.