PHENYLBUTANOIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 7WY7YBI87E
EPA CompTox DTXSID2037631

Structure

InChI Key OBKXEAXTFZPCHS-UHFFFAOYSA-N
Smiles O=C(O)CCCc1ccccc1
InChI
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 2.09
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 125.6
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- - - - 40
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- - - - 40
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 40
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- - - - 40
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 62.24-71.09
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 62.24-71.09
Homo sapiens
- - - - 40

Cross References

Resources Reference
ChEBI 41500
ChEMBL CHEMBL1469
DrugBank DB06819
DrugCentral 24
FDA SRS 7WY7YBI87E
Human Metabolome Database HMDB0000543
Guide to Pharmacology 8480
PDB CLT
SureChEMBL SCHEMBL1716
ZINC ZINC000000056568
CONTENTS