P-MENTHAN-7-OL

From www.fda.gov

2D Structure
CID	83763
IUPAC Name	(4-propan-2-ylcyclohexyl)methanol
InChI	InChI=1S/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3
InChI Key	KHWTYGFHPHRQMP-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1CCC(CC1)CO
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	2
Complexity	101.0
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 Q C g g A I 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 E 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	3.0
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+	0.9611
Human Intestinal Absorption	HIA+	0.9865
Caco-2 Permeability	Caco2+	0.7253
P-glycoprotein Substrate	Non-substrate	0.6549
P-glycoprotein Inhibitor	Non-inhibitor	0.9714
P-glycoprotein Inhibitor	Non-inhibitor	0.8652
Renal Organic Cation Transporter	Non-inhibitor	0.7256
Distribution
Subcellular localization	Lysosome	0.6216
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7857
CYP450 2D6 Substrate	Non-substrate	0.7841
CYP450 3A4 Substrate	Non-substrate	0.6447
CYP450 1A2 Inhibitor	Non-inhibitor	0.8142
CYP450 2C9 Inhibitor	Non-inhibitor	0.7980
CYP450 2D6 Inhibitor	Non-inhibitor	0.9046
CYP450 2C19 Inhibitor	Non-inhibitor	0.8996
CYP450 3A4 Inhibitor	Non-inhibitor	0.9418
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8978
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8778
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8224
AMES Toxicity	Non AMES toxic	0.9385
Carcinogens	Non-carcinogens	0.7620
Fish Toxicity	High FHMT	0.8353
Tetrahymena Pyriformis Toxicity	High TPT	0.9898
Honey Bee Toxicity	High HBT	0.7077
Biodegradation	Ready biodegradable	0.6421
Acute Oral Toxicity	III	0.8138
Carcinogenicity (Three-class)	Non-required	0.7239

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6154	LogS
Caco-2 Permeability	1.5901	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7775	LD50, mol/kg
Fish Toxicity	1.6798	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5786	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	Primary alcohols Hydrocarbon derivatives Monocyclic monoterpenoids
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	P-menthane monoterpenoid - Monocyclic monoterpenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - 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.