2-Phenylbutyric acid

Details

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Internal ID 4ae261e7-df7f-43f6-947a-43951ac7ffc9
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenylpropanes
IUPAC Name 2-phenylbutanoic acid
SMILES (Canonical) CCC(C1=CC=CC=C1)C(=O)O
SMILES (Isomeric) CCC(C1=CC=CC=C1)C(=O)O
InChI InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChI Key OFJWFSNDPCAWDK-UHFFFAOYSA-N
Popularity 352 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O2
Molecular Weight 164.20 g/mol
Exact Mass 164.083729621 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.30

Synonyms

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2-Phenylbutanoic acid
90-27-7
alpha-Ethylphenylacetic acid
Butyric acid, 2-phenyl-
Benzeneacetic acid, .alpha.-ethyl-
alpha-Phenylbutyric acid
Benzeneacetic acid, alpha-ethyl-
(+/-)-2-Phenylbutyric acid
NSC 1860
2-phenyl-butyric acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Phenylbutyric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 95.87% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.71% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.18% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.08% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.97% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.01% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.37% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.85% 99.17%

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.
Artemisia judaica
Artemisia sericea
Glycyrrhiza glabra
Opuntia ficus-indica
Zea mays

Cross-Links

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PubChem 7012
LOTUS LTS0194202
wikiData Q27159231