1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethylnaphthalen-2-ol

Chemical name	1,2,3,4,4a,5,6,7-Octahydro-2,5,5-trimethylnaphthalen-2-ol
CAS number	41199-19-3
COE number	10173
Flavouring type	substances
FL No.	02.197
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	162452
IUPAC Name	2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol
InChI	InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3
InChI Key	GPVOTKFXWGURGP-UHFFFAOYSA-N
Canonical SMILES	CC1(CCC=C2C1CCC(C2)(C)O)C
Molecular Formula	C13H22O

From Pubchem

Property Name	Property Value
Molecular Weight	194.318
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	264.0
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 Q A A A A A A A A A C A A A A A G g A A C A A A D 0 S A g A A C A A A A A g 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 Q A A E w A A I A A O A w P A P 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	20.2
Monoisotopic Mass	194.167
Exact Mass	194.167
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9490
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7910
P-glycoprotein Substrate	Substrate	0.6935
P-glycoprotein Inhibitor	Non-inhibitor	0.5263
P-glycoprotein Inhibitor	Non-inhibitor	0.8049
Renal Organic Cation Transporter	Non-inhibitor	0.7934
Distribution
Subcellular localization	Mitochondria	0.4790
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8293
CYP450 2D6 Substrate	Non-substrate	0.8509
CYP450 3A4 Substrate	Substrate	0.7196
CYP450 1A2 Inhibitor	Non-inhibitor	0.8900
CYP450 2C9 Inhibitor	Non-inhibitor	0.7978
CYP450 2D6 Inhibitor	Non-inhibitor	0.9302
CYP450 2C19 Inhibitor	Non-inhibitor	0.7999
CYP450 3A4 Inhibitor	Non-inhibitor	0.8725
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8734
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8618
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7370
AMES Toxicity	Non AMES toxic	0.9074
Carcinogens	Non-carcinogens	0.9152
Fish Toxicity	High FHMT	0.9762
Tetrahymena Pyriformis Toxicity	High TPT	0.9597
Honey Bee Toxicity	High HBT	0.8635
Biodegradation	Not ready biodegradable	0.9418
Acute Oral Toxicity	III	0.7153
Carcinogenicity (Three-class)	Non-required	0.5635

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.1464	LogS
Caco-2 Permeability	1.6995	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0525	LD50, mol/kg
Fish Toxicity	0.4543	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9478	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Not available
Direct Parent	Tertiary alcohols
Alternative Parents	Cyclic alcohols and derivatives Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).