Ethyl 2-phenylpropionate

Chemical name	Ethyl 2-phenylpropionate
CAS number	2510-99-8
Flavouring type	substances
FL No.	09.364
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	99643
IUPAC Name	ethyl 2-phenylpropanoate
InChI	InChI=1S/C11H14O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI Key	UTUVIKZNQWNGIM-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C(C)C1=CC=CC=C1
Molecular Formula	C11H14O2

From Pubchem

Property Name	Property Value
Molecular Weight	178.231
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	160.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 Q 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 F R C C I A A k w A E I i A e I y O C O g 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	178.099
Exact Mass	178.099
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9814
Human Intestinal Absorption	HIA+	0.9971
Caco-2 Permeability	Caco2+	0.8731
P-glycoprotein Substrate	Non-substrate	0.7537
P-glycoprotein Inhibitor	Non-inhibitor	0.9355
P-glycoprotein Inhibitor	Non-inhibitor	0.9431
Renal Organic Cation Transporter	Non-inhibitor	0.8678
Distribution
Subcellular localization	Mitochondria	0.7706
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8499
CYP450 2D6 Substrate	Non-substrate	0.9212
CYP450 3A4 Substrate	Non-substrate	0.7036
CYP450 1A2 Inhibitor	Inhibitor	0.6713
CYP450 2C9 Inhibitor	Non-inhibitor	0.9166
CYP450 2D6 Inhibitor	Non-inhibitor	0.9340
CYP450 2C19 Inhibitor	Non-inhibitor	0.9377
CYP450 3A4 Inhibitor	Non-inhibitor	0.9735
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6432
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9695
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9393
AMES Toxicity	Non AMES toxic	0.9736
Carcinogens	Carcinogens	0.5707
Fish Toxicity	High FHMT	0.7116
Tetrahymena Pyriformis Toxicity	High TPT	0.9863
Honey Bee Toxicity	High HBT	0.7484
Biodegradation	Ready biodegradable	0.8965
Acute Oral Toxicity	III	0.8626
Carcinogenicity (Three-class)	Non-required	0.6340

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6952	LogS
Caco-2 Permeability	1.6567	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6450	LD50, mol/kg
Fish Toxicity	2.0264	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4926	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.