p-Menthan-8-ol

Chemical name	p-Menthan-8-ol
CAS number	498-81-7
Flavouring type	substances
FL No.	02.171
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	10353
IUPAC Name	2-(4-methylcyclohexyl)propan-2-ol
InChI	InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3
InChI Key	UODXCYZDMHPIJE-UHFFFAOYSA-N
Canonical SMILES	CC1CCC(CC1)C(C)(C)O
Molecular Formula	C10H20O

From Pubchem

Property Name	Property Value
Molecular Weight	156.269
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	121.0
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 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 w P A O g A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	156.151
Exact Mass	156.151
XLogP3	None
XLogP3-AA	2.8
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+	0.9858
Human Intestinal Absorption	HIA+	0.9911
Caco-2 Permeability	Caco2+	0.7823
P-glycoprotein Substrate	Non-substrate	0.5600
P-glycoprotein Inhibitor	Non-inhibitor	0.9469
P-glycoprotein Inhibitor	Non-inhibitor	0.7512
Renal Organic Cation Transporter	Non-inhibitor	0.8307
Distribution
Subcellular localization	Mitochondria	0.5046
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7982
CYP450 2D6 Substrate	Non-substrate	0.8436
CYP450 3A4 Substrate	Substrate	0.5462
CYP450 1A2 Inhibitor	Non-inhibitor	0.8100
CYP450 2C9 Inhibitor	Non-inhibitor	0.6882
CYP450 2D6 Inhibitor	Non-inhibitor	0.9415
CYP450 2C19 Inhibitor	Non-inhibitor	0.8647
CYP450 3A4 Inhibitor	Non-inhibitor	0.9226
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9084
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9429
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7829
AMES Toxicity	Non AMES toxic	0.9220
Carcinogens	Non-carcinogens	0.6900
Fish Toxicity	High FHMT	0.8013
Tetrahymena Pyriformis Toxicity	High TPT	0.7594
Honey Bee Toxicity	High HBT	0.7520
Biodegradation	Not ready biodegradable	0.7300
Acute Oral Toxicity	III	0.8579
Carcinogenicity (Three-class)	Non-required	0.6501

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0325	LogS
Caco-2 Permeability	1.7123	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4636	LD50, mol/kg
Fish Toxicity	1.3472	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4260	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 Tertiary alcohols Monocyclic monoterpenoids
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	P-menthane monoterpenoid - Monocyclic monoterpenoid - Tertiary 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.