alpha-Terpinyl methyl ether

Chemical name	alpha-Terpinyl methyl ether
CAS number	14576-08-0
Flavouring type	substances
FL No.	03.020
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	85755
IUPAC Name	4-(2-methoxypropan-2-yl)-1-methylcyclohexene
InChI	InChI=1S/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-4H3
InChI Key	YWJHQHJWHJRTAB-UHFFFAOYSA-N
Canonical SMILES	CC1=CCC(CC1)C(C)(C)OC
Molecular Formula	C11H20O
Wikipedia	methyl α-terpinyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	168.28
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	179.0
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 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 U S A g A I C A A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A E g A A I A A O A w E A O 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 = =
Topological Polar Surface Area	9.2
Monoisotopic Mass	168.151
Exact Mass	168.151
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9427
Human Intestinal Absorption	HIA+	0.9961
Caco-2 Permeability	Caco2+	0.7378
P-glycoprotein Substrate	Substrate	0.5183
P-glycoprotein Inhibitor	Non-inhibitor	0.6374
P-glycoprotein Inhibitor	Inhibitor	0.6007
Renal Organic Cation Transporter	Non-inhibitor	0.7635
Distribution
Subcellular localization	Mitochondria	0.4402
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8686
CYP450 2D6 Substrate	Non-substrate	0.8459
CYP450 3A4 Substrate	Substrate	0.6160
CYP450 1A2 Inhibitor	Non-inhibitor	0.8493
CYP450 2C9 Inhibitor	Non-inhibitor	0.7886
CYP450 2D6 Inhibitor	Non-inhibitor	0.9417
CYP450 2C19 Inhibitor	Non-inhibitor	0.6999
CYP450 3A4 Inhibitor	Non-inhibitor	0.9115
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8437
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8008
AMES Toxicity	Non AMES toxic	0.9042
Carcinogens	Non-carcinogens	0.6694
Fish Toxicity	High FHMT	0.8628
Tetrahymena Pyriformis Toxicity	High TPT	0.5064
Honey Bee Toxicity	High HBT	0.8757
Biodegradation	Not ready biodegradable	0.5273
Acute Oral Toxicity	III	0.7608
Carcinogenicity (Three-class)	Non-required	0.4905

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1741	LogS
Caco-2 Permeability	1.6755	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6217	LD50, mol/kg
Fish Toxicity	0.6029	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7934	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Menthane monoterpenoids
Alternative Parents	Monocyclic monoterpenoids Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	P-menthane monoterpenoid - Monocyclic monoterpenoid - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.