2,6-Dimethylocta-1,5,7-trien-3-ol

Chemical name	2,6-Dimethylocta-1,5,7-trien-3-ol
CAS number	29414-56-0
Flavouring type	substances
FL No.	02.145
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	119847
IUPAC Name	2,6-dimethylocta-1,5,7-trien-3-ol
InChI	InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3
InChI Key	TYDDWHVJHGIJCW-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(CC=C(C)C=C)O
Molecular Formula	C10H16O

From Pubchem

Property Name	Property Value
Molecular Weight	152.237
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	177.0
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 B S g g A I C A A A A A g C A A i B C A A A A A A A g A A A I C A A A A A g I F A I A A Q A A Q A A A w A A I k A 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 = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	152.12
Exact Mass	152.12
XLogP3	None
XLogP3-AA	3.2
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	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9076
Human Intestinal Absorption	HIA+	0.9699
Caco-2 Permeability	Caco2+	0.7084
P-glycoprotein Substrate	Non-substrate	0.6508
P-glycoprotein Inhibitor	Non-inhibitor	0.7538
P-glycoprotein Inhibitor	Non-inhibitor	0.9755
Renal Organic Cation Transporter	Non-inhibitor	0.9060
Distribution
Subcellular localization	Lysosome	0.4509
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8498
CYP450 2D6 Substrate	Non-substrate	0.8815
CYP450 3A4 Substrate	Non-substrate	0.6465
CYP450 1A2 Inhibitor	Non-inhibitor	0.7759
CYP450 2C9 Inhibitor	Non-inhibitor	0.9204
CYP450 2D6 Inhibitor	Non-inhibitor	0.9196
CYP450 2C19 Inhibitor	Non-inhibitor	0.7039
CYP450 3A4 Inhibitor	Non-inhibitor	0.8359
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8277
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8564
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9411
AMES Toxicity	Non AMES toxic	0.7150
Carcinogens	Carcinogens	0.6334
Fish Toxicity	High FHMT	0.7908
Tetrahymena Pyriformis Toxicity	Low TPT	0.9511
Honey Bee Toxicity	High HBT	0.8627
Biodegradation	Ready biodegradable	0.7358
Acute Oral Toxicity	III	0.5744
Carcinogenicity (Three-class)	Non-required	0.7329

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4026	LogS
Caco-2 Permeability	1.2570	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9971	LD50, mol/kg
Fish Toxicity	1.7460	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.4784	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	Acyclic monoterpenoids
Alternative Parents	Fatty alcohols Hydrocarbon derivatives Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyclic monoterpenoid - Fatty alcohol - Fatty acyl - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.