2-Phenylpropionic acid

Chemical name	2-Phenylpropionic acid
CAS number	492-37-5
COE number	10164
Flavouring type	substances
FL No.	08.108
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	10296
IUPAC Name	2-phenylpropanoic acid
InChI	InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChI Key	YPGCWEMNNLXISK-UHFFFAOYSA-N
Canonical SMILES	CC(C1=CC=CC=C1)C(=O)O
Molecular Formula	C9H10O2
Wikipedia	2-phenylpropionic acid

From Pubchem

Property Name	Property Value
Molecular Weight	150.177
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	137.0
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 C A A A D Q C A m A A y C I A A A g 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 A Y 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	37.3
Monoisotopic Mass	150.068
Exact Mass	150.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9512
Human Intestinal Absorption	HIA+	0.9934
Caco-2 Permeability	Caco2+	0.9091
P-glycoprotein Substrate	Non-substrate	0.8008
P-glycoprotein Inhibitor	Non-inhibitor	0.9896
P-glycoprotein Inhibitor	Non-inhibitor	0.9932
Renal Organic Cation Transporter	Non-inhibitor	0.9177
Distribution
Subcellular localization	Mitochondria	0.6943
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7379
CYP450 2D6 Substrate	Non-substrate	0.9630
CYP450 3A4 Substrate	Non-substrate	0.8100
CYP450 1A2 Inhibitor	Non-inhibitor	0.8782
CYP450 2C9 Inhibitor	Non-inhibitor	0.9780
CYP450 2D6 Inhibitor	Non-inhibitor	0.9674
CYP450 2C19 Inhibitor	Non-inhibitor	0.9918
CYP450 3A4 Inhibitor	Non-inhibitor	0.9775
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9665
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9868
AMES Toxicity	Non AMES toxic	0.9947
Carcinogens	Non-carcinogens	0.5746
Fish Toxicity	High FHMT	0.7297
Tetrahymena Pyriformis Toxicity	High TPT	0.9168
Honey Bee Toxicity	High HBT	0.7028
Biodegradation	Ready biodegradable	0.8428
Acute Oral Toxicity	III	0.6756
Carcinogenicity (Three-class)	Non-required	0.7505

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0778	LogS
Caco-2 Permeability	1.7320	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0173	LD50, mol/kg
Fish Toxicity	2.7909	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1894	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	2-phenylpropanoic-acid - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.