OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL

Mainterm	OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL
Doc Type	EAF
CAS Reg.No.(or other ID)	23333-91-7
Regnum

From www.fda.gov

2D Structure
CID	1213
IUPAC Name	4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
InChI	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
InChI Key	JLPUXFOGCDVKGO-UHFFFAOYSA-N
Canonical SMILES	CC1CCCC2(C1(CCCC2)O)C
Molecular Formula	C12H22O

From Pubchem

Property Name	Property Value
Molecular Weight	182.307
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	201.0
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 Y A A A A A A A A A D 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 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 O A P g A A A A A A A A A A A A A Q A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	182.167
Exact Mass	182.167
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.9850
Human Intestinal Absorption	HIA+	0.9968
Caco-2 Permeability	Caco2+	0.8579
P-glycoprotein Substrate	Substrate	0.6086
P-glycoprotein Inhibitor	Non-inhibitor	0.6696
P-glycoprotein Inhibitor	Non-inhibitor	0.8975
Renal Organic Cation Transporter	Non-inhibitor	0.7924
Distribution
Subcellular localization	Lysosome	0.5197
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7688
CYP450 2D6 Substrate	Non-substrate	0.8792
CYP450 3A4 Substrate	Substrate	0.6837
CYP450 1A2 Inhibitor	Non-inhibitor	0.5507
CYP450 2C9 Inhibitor	Non-inhibitor	0.8038
CYP450 2D6 Inhibitor	Non-inhibitor	0.9640
CYP450 2C19 Inhibitor	Non-inhibitor	0.8379
CYP450 3A4 Inhibitor	Non-inhibitor	0.8497
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9491
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8885
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5394
AMES Toxicity	Non AMES toxic	0.9383
Carcinogens	Non-carcinogens	0.9038
Fish Toxicity	High FHMT	0.9177
Tetrahymena Pyriformis Toxicity	High TPT	0.7143
Honey Bee Toxicity	High HBT	0.7719
Biodegradation	Not ready biodegradable	0.9855
Acute Oral Toxicity	III	0.8654
Carcinogenicity (Three-class)	Non-required	0.5859

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9475	LogS
Caco-2 Permeability	1.6928	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8131	LD50, mol/kg
Fish Toxicity	1.2145	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6040	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 ).