2-Phenylpropanoate

Details

• Internal ID: 7f41eb94-50e9-4862-8a8e-f1278a04b768
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 2-phenylpropanoate
• SMILES (Canonical): CC(C1=CC=CC=C1)C(=O)[O-]
• SMILES (Isomeric): CC(C1=CC=CC=C1)C(=O)[O-]
• InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1
• InChI Key: YPGCWEMNNLXISK-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉O₂-
• Molecular Weight: 149.17 g/mol
• Exact Mass: 149.060254526 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Phenylpropionate
• 7233-85-4
• (S)-2-Phenylpropionate
• alpha-Methylbenzeneacetate
• 2-methyl-2-phenylacetate
• DTXSID10413208
• CHEBI:177275
• YPGCWEMNNLXISK-UHFFFAOYSA-M
• DTXSID601284760
• AKOS024437781
• Benzeneacetic acid, alpha-methyl-, ion(1-)
• A800386
• 39192-74-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8797	87.97%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Mitochondria	0.7145	71.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9682	96.82%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.9921	99.21%
P-glycoprotein substrate	-	0.9852	98.52%
CYP3A4 substrate	-	0.8042	80.42%
CYP2C9 substrate	+	0.6393	63.93%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.9784	97.84%
CYP2C9 inhibition	-	0.9545	95.45%
CYP2C19 inhibition	-	0.9753	97.53%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.7091	70.91%
CYP2C8 inhibition	-	0.9942	99.42%
CYP inhibitory promiscuity	-	0.9639	96.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5494	54.94%
Carcinogenicity (trinary)	Non-required	0.7025	70.25%
Eye corrosion	+	0.9715	97.15%
Eye irritation	+	0.9827	98.27%
Skin irritation	+	0.9495	94.95%
Skin corrosion	+	0.8173	81.73%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8888	88.88%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.6237	62.37%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6835	68.35%
Acute Oral Toxicity (c)	III	0.8509	85.09%
Estrogen receptor binding	-	0.9730	97.30%
Androgen receptor binding	-	0.8185	81.85%
Thyroid receptor binding	-	0.8377	83.77%
Glucocorticoid receptor binding	-	0.9377	93.77%
Aromatase binding	-	0.9140	91.40%
PPAR gamma	-	0.6540	65.40%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8761	87.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.34%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.06%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.56%	91.11%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 5249702
• NPASS: NPC7056