Undeca-1,5-dien-3-ol

Chemical name	Undeca-1,5-dien-3-ol
CAS number	56722-23-7
Flavouring type	substances
FL No.	02.211
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	53981988
IUPAC Name	undeca-1,5-dien-3-ol
InChI	InChI=1S/C11H20O/c1-3-5-6-7-8-9-10-11(12)4-2/h4,8-9,11-12H,2-3,5-7,10H2,1H3
InChI Key	JYWXEBALSPBIIA-UHFFFAOYSA-N
Canonical SMILES	CCCCCC=CCC(C=C)O
Molecular Formula	C11H20O

From Pubchem

Property Name	Property Value
Molecular Weight	168.28
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Complexity	127.0
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 C B S g g A I 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 C A A A A A g A F A I A A Q A A Q A A A w A A I E 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 A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	168.151
Exact Mass	168.151
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9628
Human Intestinal Absorption	HIA+	0.9927
Caco-2 Permeability	Caco2+	0.8142
P-glycoprotein Substrate	Non-substrate	0.5970
P-glycoprotein Inhibitor	Non-inhibitor	0.7749
P-glycoprotein Inhibitor	Non-inhibitor	0.8048
Renal Organic Cation Transporter	Non-inhibitor	0.9008
Distribution
Subcellular localization	Plasma membrane	0.3896
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8178
CYP450 2D6 Substrate	Non-substrate	0.8621
CYP450 3A4 Substrate	Non-substrate	0.6680
CYP450 1A2 Inhibitor	Inhibitor	0.6776
CYP450 2C9 Inhibitor	Non-inhibitor	0.9263
CYP450 2D6 Inhibitor	Non-inhibitor	0.9472
CYP450 2C19 Inhibitor	Non-inhibitor	0.9047
CYP450 3A4 Inhibitor	Non-inhibitor	0.9416
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8395
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6989
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8150
AMES Toxicity	Non AMES toxic	0.9423
Carcinogens	Carcinogens	0.5394
Fish Toxicity	High FHMT	0.9746
Tetrahymena Pyriformis Toxicity	High TPT	0.7870
Honey Bee Toxicity	High HBT	0.7630
Biodegradation	Ready biodegradable	0.6805
Acute Oral Toxicity	III	0.5408
Carcinogenicity (Three-class)	Non-required	0.7453

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7022	LogS
Caco-2 Permeability	1.2403	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0278	LD50, mol/kg
Fish Toxicity	-0.1648	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6917	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohols
Alternative Parents	Hydrocarbon derivatives Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty alcohol - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.