2,6-Dimethyloct-7-en-2-ol

Chemical name	2,6-Dimethyloct-7-en-2-ol
CAS number	18479-58-8
Flavouring type	substances
FL No.	02.144
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	29096
IUPAC Name	2,6-dimethyloct-7-en-2-ol
InChI	InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
InChI Key	XSNQECSCDATQEL-UHFFFAOYSA-N
Canonical SMILES	CC(CCCC(C)(C)O)C=C
Molecular Formula	C10H20O
Wikipedia	dihydromyrcenol

From Pubchem

Property Name	Property Value
Molecular Weight	156.269
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Complexity	116.0
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 A 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 C A A C B C A A A A A A A g A A A I A A A A A A g A A A I A A Q A A Q A A E g A A A A A G A w F A 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 A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	156.151
Exact Mass	156.151
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9915
Human Intestinal Absorption	HIA+	0.9648
Caco-2 Permeability	Caco2+	0.7493
P-glycoprotein Substrate	Non-substrate	0.5385
P-glycoprotein Inhibitor	Non-inhibitor	0.7899
P-glycoprotein Inhibitor	Non-inhibitor	0.7737
Renal Organic Cation Transporter	Non-inhibitor	0.9055
Distribution
Subcellular localization	Lysosome	0.4205
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7890
CYP450 2D6 Substrate	Non-substrate	0.8421
CYP450 3A4 Substrate	Substrate	0.5584
CYP450 1A2 Inhibitor	Non-inhibitor	0.6117
CYP450 2C9 Inhibitor	Non-inhibitor	0.8316
CYP450 2D6 Inhibitor	Non-inhibitor	0.9450
CYP450 2C19 Inhibitor	Non-inhibitor	0.7889
CYP450 3A4 Inhibitor	Non-inhibitor	0.8729
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8341
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9485
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8960
AMES Toxicity	Non AMES toxic	0.9096
Carcinogens	Non-carcinogens	0.5420
Fish Toxicity	High FHMT	0.8898
Tetrahymena Pyriformis Toxicity	Low TPT	0.6125
Honey Bee Toxicity	High HBT	0.7963
Biodegradation	Not ready biodegradable	0.8069
Acute Oral Toxicity	III	0.8267
Carcinogenicity (Three-class)	Non-required	0.6914

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0377	LogS
Caco-2 Permeability	1.5045	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6694	LD50, mol/kg
Fish Toxicity	1.3200	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1637	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	Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic 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 ).