Phenethyl valerate

Chemical name	Phenethyl valerate
CAS number	7460-74-4
COE number	673
Flavouring type	substances
FL No.	09.201
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	81964
IUPAC Name	2-phenylethyl pentanoate
InChI	InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChI Key	PDGPIBIURNPBSE-UHFFFAOYSA-N
Canonical SMILES	CCCCC(=O)OCCC1=CC=CC=C1
Molecular Formula	C13H18O2
Wikipedia	phenethyl valerate

From Pubchem

Property Name	Property Value
Molecular Weight	206.285
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	171.0
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 I D K A E R C C I A A k w A E I i A e I w K A 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	206.131
Exact Mass	206.131
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9739
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8262
P-glycoprotein Substrate	Non-substrate	0.6222
P-glycoprotein Inhibitor	Non-inhibitor	0.9148
P-glycoprotein Inhibitor	Non-inhibitor	0.9348
Renal Organic Cation Transporter	Non-inhibitor	0.7913
Distribution
Subcellular localization	Plasma membrane	0.4740
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8213
CYP450 2D6 Substrate	Non-substrate	0.8836
CYP450 3A4 Substrate	Non-substrate	0.7050
CYP450 1A2 Inhibitor	Inhibitor	0.7538
CYP450 2C9 Inhibitor	Non-inhibitor	0.8186
CYP450 2D6 Inhibitor	Non-inhibitor	0.8947
CYP450 2C19 Inhibitor	Non-inhibitor	0.5563
CYP450 3A4 Inhibitor	Non-inhibitor	0.9243
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7151
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8649
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8762
AMES Toxicity	Non AMES toxic	0.9740
Carcinogens	Non-carcinogens	0.7101
Fish Toxicity	High FHMT	0.9779
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.6753
Biodegradation	Ready biodegradable	0.8777
Acute Oral Toxicity	III	0.8497
Carcinogenicity (Three-class)	Non-required	0.5801

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7044	LogS
Caco-2 Permeability	1.6275	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6159	LD50, mol/kg
Fish Toxicity	0.5745	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4054	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Benzene and substituted derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty acid ester - Benzenoid - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.