p-Menthane-1,8-diol

Chemical name	p-Menthane-1,8-diol
CAS number	80-53-5
COE number	701
Flavouring type	substances
FL No.	02.054
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	6651
IUPAC Name	4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol
InChI	InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3
InChI Key	RBNWAMSGVWEHFP-UHFFFAOYSA-N
Canonical SMILES	CC1(CCC(CC1)C(C)(C)O)O
Molecular Formula	C10H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	172.268
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	155.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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 w A A A A A A A A A A A A A A A A G g A A C A A A D U S A g A A C 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 I A A A A A Q A A E A A A A A A G A 4 P Q O g A A A A A A A A A D A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	172.146
Exact Mass	172.146
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9041
Human Intestinal Absorption	HIA+	0.9911
Caco-2 Permeability	Caco2+	0.8014
P-glycoprotein Substrate	Substrate	0.5682
P-glycoprotein Inhibitor	Non-inhibitor	0.9370
P-glycoprotein Inhibitor	Non-inhibitor	0.8753
Renal Organic Cation Transporter	Non-inhibitor	0.8790
Distribution
Subcellular localization	Mitochondria	0.7104
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8111
CYP450 2D6 Substrate	Non-substrate	0.8086
CYP450 3A4 Substrate	Substrate	0.6406
CYP450 1A2 Inhibitor	Non-inhibitor	0.7225
CYP450 2C9 Inhibitor	Non-inhibitor	0.7919
CYP450 2D6 Inhibitor	Non-inhibitor	0.9472
CYP450 2C19 Inhibitor	Non-inhibitor	0.8915
CYP450 3A4 Inhibitor	Non-inhibitor	0.9350
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9576
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9481
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7771
AMES Toxicity	Non AMES toxic	0.8218
Carcinogens	Non-carcinogens	0.8006
Fish Toxicity	High FHMT	0.5173
Tetrahymena Pyriformis Toxicity	High TPT	0.7970
Honey Bee Toxicity	High HBT	0.7386
Biodegradation	Not ready biodegradable	0.8712
Acute Oral Toxicity	III	0.9295
Carcinogenicity (Three-class)	Non-required	0.7048

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8800	LogS
Caco-2 Permeability	1.5788	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8747	LD50, mol/kg
Fish Toxicity	2.6768	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3109	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	Hydrocarbon derivatives Cyclic alcohols and derivatives Cyclohexanols Monocyclic monoterpenoids Tertiary alcohols
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclohexanol - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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.