2,6-Dimethyl-2-heptanol

Chemical name	2,6-Dimethyl-2-heptanol
CAS number	13254-34-7
Flavouring type	substances
FL No.	02.219
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	83268
IUPAC Name	2,6-dimethylheptan-2-ol
InChI	InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
InChI Key	HGDVHRITTGWMJK-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCC(C)(C)O
Molecular Formula	C9H20O
Wikipedia	2,6-dimethyl-2-heptanol

From Pubchem

Property Name	Property Value
Molecular Weight	144.258
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	84.7
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 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 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	144.151
Exact Mass	144.151
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9917
Human Intestinal Absorption	HIA+	0.9702
Caco-2 Permeability	Caco2+	0.7568
P-glycoprotein Substrate	Non-substrate	0.5796
P-glycoprotein Inhibitor	Non-inhibitor	0.8988
P-glycoprotein Inhibitor	Non-inhibitor	0.8334
Renal Organic Cation Transporter	Non-inhibitor	0.9096
Distribution
Subcellular localization	Lysosome	0.4263
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7813
CYP450 2D6 Substrate	Non-substrate	0.8271
CYP450 3A4 Substrate	Substrate	0.5433
CYP450 1A2 Inhibitor	Non-inhibitor	0.6998
CYP450 2C9 Inhibitor	Non-inhibitor	0.8587
CYP450 2D6 Inhibitor	Non-inhibitor	0.9535
CYP450 2C19 Inhibitor	Non-inhibitor	0.8752
CYP450 3A4 Inhibitor	Non-inhibitor	0.9457
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8934
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9603
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8438
AMES Toxicity	Non AMES toxic	0.9346
Carcinogens	Non-carcinogens	0.5252
Fish Toxicity	Low FHMT	0.6354
Tetrahymena Pyriformis Toxicity	Low TPT	0.6982
Honey Bee Toxicity	High HBT	0.7672
Biodegradation	Not ready biodegradable	0.6388
Acute Oral Toxicity	III	0.6222
Carcinogenicity (Three-class)	Non-required	0.6984

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4998	LogS
Caco-2 Permeability	1.4357	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3581	LD50, mol/kg
Fish Toxicity	2.1263	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6272	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 ).