cis-3,7-Dimethyl-1,3,6-octatriene

Chemical name	cis-3,7-Dimethyl-1,3,6-octatriene
CAS number	3338-55-4
Flavouring type	substances
FL No.	01.064
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	5320250
IUPAC Name	(3Z)-3,7-dimethylocta-1,3,6-triene
InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
InChI Key	IHPKGUQCSIINRJ-NTMALXAHSA-N
Canonical SMILES	CC(=CCC=C(C)C=C)C
Molecular Formula	C10H16
Wikipedia	beta-ocimene

From Pubchem

Property Name	Property Value
Molecular Weight	136.238
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Complexity	155.0
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
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	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9312
Human Intestinal Absorption	HIA+	0.9764
Caco-2 Permeability	Caco2+	0.6913
P-glycoprotein Substrate	Non-substrate	0.6792
P-glycoprotein Inhibitor	Non-inhibitor	0.7425
P-glycoprotein Inhibitor	Non-inhibitor	0.8868
Renal Organic Cation Transporter	Non-inhibitor	0.8829
Distribution
Subcellular localization	Nucleus	0.4245
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8482
CYP450 2D6 Substrate	Non-substrate	0.8325
CYP450 3A4 Substrate	Non-substrate	0.6088
CYP450 1A2 Inhibitor	Non-inhibitor	0.8436
CYP450 2C9 Inhibitor	Non-inhibitor	0.8890
CYP450 2D6 Inhibitor	Non-inhibitor	0.9160
CYP450 2C19 Inhibitor	Non-inhibitor	0.8582
CYP450 3A4 Inhibitor	Non-inhibitor	0.9316
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6734
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9243
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9556
AMES Toxicity	Non AMES toxic	0.8917
Carcinogens	Carcinogens	0.7261
Fish Toxicity	High FHMT	0.9791
Tetrahymena Pyriformis Toxicity	High TPT	0.8955
Honey Bee Toxicity	High HBT	0.8966
Biodegradation	Not ready biodegradable	0.6520
Acute Oral Toxicity	III	0.6148
Carcinogenicity (Three-class)	Warning	0.5264

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5369	LogS
Caco-2 Permeability	1.5641	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6722	LD50, mol/kg
Fish Toxicity	0.1663	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0666	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.