(Z)-4-Hepten-2-ol

Chemical name	(Z)-4-Hepten-2-ol
CAS number	66642-85-1
Flavouring type	substances
FL No.	02.255
Mixture	No
Purity of the named substance at least 95% unless otherwise specified	At least 91%; secondary components (E)-4-hepten-2-ol (4-5%), 2-heptanol (up to 1%), trans-3-hepten-2-ol (up to 1%) cis 3-hepten-2-ol (up to 1%).

From webgate.ec.europa.eu

2D Structure
CID	100886
IUPAC Name	hept-4-en-2-ol
InChI	InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3
InChI Key	KZUFTCBJDQXWOJ-UHFFFAOYSA-N
Canonical SMILES	CCC=CCC(C)O
Molecular Formula	C7H14O

From Pubchem

Property Name	Property Value
Molecular Weight	114.188
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	66.8
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 E A A A A Q A A Q A A A w A A I A 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	114.104
Exact Mass	114.104
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9779
Human Intestinal Absorption	HIA+	0.9966
Caco-2 Permeability	Caco2+	0.7715
P-glycoprotein Substrate	Non-substrate	0.6701
P-glycoprotein Inhibitor	Non-inhibitor	0.8224
P-glycoprotein Inhibitor	Non-inhibitor	0.9125
Renal Organic Cation Transporter	Non-inhibitor	0.9534
Distribution
Subcellular localization	Lysosome	0.3445
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8274
CYP450 2D6 Substrate	Non-substrate	0.8796
CYP450 3A4 Substrate	Non-substrate	0.6826
CYP450 1A2 Inhibitor	Non-inhibitor	0.5342
CYP450 2C9 Inhibitor	Non-inhibitor	0.9095
CYP450 2D6 Inhibitor	Non-inhibitor	0.9333
CYP450 2C19 Inhibitor	Non-inhibitor	0.8310
CYP450 3A4 Inhibitor	Non-inhibitor	0.9398
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8879
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8163
AMES Toxicity	Non AMES toxic	0.7013
Carcinogens	Carcinogens	0.7452
Fish Toxicity	High FHMT	0.6506
Tetrahymena Pyriformis Toxicity	Low TPT	0.6710
Honey Bee Toxicity	High HBT	0.7968
Biodegradation	Ready biodegradable	0.5841
Acute Oral Toxicity	III	0.8890
Carcinogenicity (Three-class)	Non-required	0.6324

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9307	LogS
Caco-2 Permeability	1.2028	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9173	LD50, mol/kg
Fish Toxicity	2.3949	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6945	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.