Phenylacetic Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2df56e84-d8d1-4f11-b92e-80a4c2cf8a12
Taxonomy	Benzenoids > Benzene and substituted derivatives
IUPAC Name	2-phenylacetic acid
SMILES (Canonical)	C1=CC=C(C=C1)CC(=O)O
SMILES (Isomeric)	C1=CC=C(C=C1)CC(=O)O
InChI	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChI Key	WLJVXDMOQOGPHL-UHFFFAOYSA-N
Popularity	2,264 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₈O₂
Molecular Weight	136.15 g/mol
Exact Mass	136.052429494 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.31
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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2-Phenylacetic acid

Benzeneacetic acid

103-82-2

Phenylethanoic acid

alpha-Toluic acid

Acetic acid, phenyl-

Benzenacetic acid

phenylacetate

Benzylformic acid

Phenyllacetic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9488	94.88%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6387	63.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9480	94.80%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9210	92.10%
P-glycoprotein inhibitior	-	0.9928	99.28%
P-glycoprotein substrate	-	0.9917	99.17%
CYP3A4 substrate	-	0.8244	82.44%
CYP2C9 substrate	+	0.8036	80.36%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.9777	97.77%
CYP2C9 inhibition	-	0.9899	98.99%
CYP2C19 inhibition	-	0.9861	98.61%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.8697	86.97%
CYP2C8 inhibition	-	0.9394	93.94%
CYP inhibitory promiscuity	-	0.9810	98.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5395	53.95%
Carcinogenicity (trinary)	Non-required	0.7745	77.45%
Eye corrosion	+	0.6899	68.99%
Eye irritation	+	0.9971	99.71%
Skin irritation	+	0.9779	97.79%
Skin corrosion	+	0.8942	89.42%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8900	89.00%
Micronuclear	-	0.8438	84.38%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.8792	87.92%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7405	74.05%
Acute Oral Toxicity (c)	III	0.8575	85.75%
Estrogen receptor binding	-	0.9559	95.59%
Androgen receptor binding	-	0.9136	91.36%
Thyroid receptor binding	-	0.8583	85.83%
Glucocorticoid receptor binding	-	0.8587	85.87%
Aromatase binding	-	0.8691	86.91%
PPAR gamma	-	0.5089	50.89%
Honey bee toxicity	-	0.9848	98.48%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4220	42.20%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.63%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.98%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	84.19%	88.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.71%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Duboisia leichhardtii

Lupinus angustifolius