2,6-Dimethylocta-2,4,6-triene

Chemical name	2,6-Dimethylocta-2,4,6-triene
CAS number	673-84-7
Flavouring type	substances
FL No.	01.035
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	5368821
IUPAC Name	(4E,6E)-2,6-dimethylocta-2,4,6-triene
InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
InChI Key	GQVMHMFBVWSSPF-SOYUKNQTSA-N
Canonical SMILES	CC=C(C)C=CC=C(C)C
Molecular Formula	C10H16
Wikipedia	2,6-Dimethyl-2,4,6-octatriene

From Pubchem

Property Name	Property Value
Molecular Weight	136.238
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Complexity	165.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A G A A A A A A A D A C A A A A C A A A A A A 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 A A A A A Q A A A A A A A A A I g 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	0.0
Monoisotopic Mass	136.125
Exact Mass	136.125
XLogP3	None
XLogP3-AA	4.2
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	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9142
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.6960
P-glycoprotein Substrate	Non-substrate	0.7497
P-glycoprotein Inhibitor	Non-inhibitor	0.8650
P-glycoprotein Inhibitor	Non-inhibitor	0.9578
Renal Organic Cation Transporter	Non-inhibitor	0.9156
Distribution
Subcellular localization	Lysosome	0.4504
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8403
CYP450 2D6 Substrate	Non-substrate	0.8605
CYP450 3A4 Substrate	Non-substrate	0.6160
CYP450 1A2 Inhibitor	Non-inhibitor	0.8718
CYP450 2C9 Inhibitor	Non-inhibitor	0.8927
CYP450 2D6 Inhibitor	Non-inhibitor	0.9281
CYP450 2C19 Inhibitor	Non-inhibitor	0.9075
CYP450 3A4 Inhibitor	Non-inhibitor	0.9436
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6843
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9391
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9540
AMES Toxicity	Non AMES toxic	0.9422
Carcinogens	Carcinogens	0.7556
Fish Toxicity	High FHMT	0.7323
Tetrahymena Pyriformis Toxicity	High TPT	0.5791
Honey Bee Toxicity	High HBT	0.9021
Biodegradation	Ready biodegradable	0.5237
Acute Oral Toxicity	III	0.8122
Carcinogenicity (Three-class)	Warning	0.6100

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6224	LogS
Caco-2 Permeability	1.6853	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8244	LD50, mol/kg
Fish Toxicity	0.7025	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4745	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	Alkatrienes Branched unsaturated hydrocarbons Unsaturated aliphatic hydrocarbons
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyclic monoterpenoid - Branched unsaturated hydrocarbon - Alkatriene - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - 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.