Hex-2-enyl phenylacetate

Chemical name	Hex-2-enyl phenylacetate
CAS number	68133-78-8
Flavouring type	substances
FL No.	09.400
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5368236
IUPAC Name	[(E)-hex-2-enyl] 2-phenylacetate
InChI	InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4+
InChI Key	BYGAPGDXGHDYGP-XBXARRHUSA-N
Canonical SMILES	CCCC=CCOC(=O)CC1=CC=CC=C1
Molecular Formula	C14H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	218.296
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	215.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I J D K A N R C C M A A k w A E I q A e I y K C O 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	26.3
Monoisotopic Mass	218.131
Exact Mass	218.131
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9694
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8176
P-glycoprotein Substrate	Non-substrate	0.6513
P-glycoprotein Inhibitor	Non-inhibitor	0.8535
P-glycoprotein Inhibitor	Non-inhibitor	0.8448
Renal Organic Cation Transporter	Non-inhibitor	0.8228
Distribution
Subcellular localization	Plasma membrane	0.7753
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8129
CYP450 2D6 Substrate	Non-substrate	0.8986
CYP450 3A4 Substrate	Non-substrate	0.6819
CYP450 1A2 Inhibitor	Inhibitor	0.6831
CYP450 2C9 Inhibitor	Non-inhibitor	0.8483
CYP450 2D6 Inhibitor	Non-inhibitor	0.9053
CYP450 2C19 Inhibitor	Non-inhibitor	0.6105
CYP450 3A4 Inhibitor	Non-inhibitor	0.9151
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5219
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7955
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9112
AMES Toxicity	Non AMES toxic	0.8820
Carcinogens	Non-carcinogens	0.6956
Fish Toxicity	High FHMT	0.9812
Tetrahymena Pyriformis Toxicity	High TPT	1.0000
Honey Bee Toxicity	High HBT	0.7264
Biodegradation	Ready biodegradable	0.8241
Acute Oral Toxicity	III	0.8546
Carcinogenicity (Three-class)	Non-required	0.5286

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3238	LogS
Caco-2 Permeability	1.6161	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8245	LD50, mol/kg
Fish Toxicity	0.2792	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0783	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.