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Identification
Name4-Carboxycinnamic Acid
Accession NumberDB02126  (EXPT00919)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 192.1681
Monoisotopic: 192.042258744
Chemical FormulaC10H8O4
InChI KeyHAEJSGLKJYIYTB-ZZXKWVIFSA-N
InChI
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
IUPAC Name
4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid
SMILES
OC(=O)\C=C\C1=CC=C(C=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassCinnamic Acids and Derivatives
SubclassCinnamic Acids
Direct parentCinnamic Acids
Alternative parentsBenzoic Acids; Phenylpropenes; Styrenes; Benzoyl Derivatives; Dicarboxylic Acids and Derivatives; Enones; Carboxylic Acids; Polyamines; Enolates
Substituentsbenzoic acid; benzoic acid or derivative; phenylpropene; styrene; benzoyl; benzene; dicarboxylic acid derivative; enone; carboxylic acid derivative; polyamine; enolate; carboxylic acid
Classification descriptionThis compound belongs to the cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9447
Blood Brain Barrier + 0.8723
Caco-2 permeable + 0.6594
P-glycoprotein substrate Non-substrate 0.7304
P-glycoprotein inhibitor I Non-inhibitor 0.985
P-glycoprotein inhibitor II Non-inhibitor 0.9855
Renal organic cation transporter Non-inhibitor 0.9367
CYP450 2C9 substrate Non-substrate 0.8089
CYP450 2D6 substrate Non-substrate 0.9515
CYP450 3A4 substrate Non-substrate 0.8094
CYP450 1A2 substrate Non-inhibitor 0.9419
CYP450 2C9 substrate Non-inhibitor 0.9702
CYP450 2D6 substrate Non-inhibitor 0.955
CYP450 2C19 substrate Non-inhibitor 0.974
CYP450 3A4 substrate Non-inhibitor 0.9485
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9813
Ames test Non AMES toxic 0.9743
Carcinogenicity Non-carcinogens 0.6901
Biodegradation Ready biodegradable 0.6476
Rat acute toxicity 1.4106 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9761
hERG inhibition (predictor II) Non-inhibitor 0.9884
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.224ALOGPS
logP1.77ALOGPS
logP1.79ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.32 m3·mol-1ChemAxon
Polarizability18.75 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound697959
PubChem Substance46505500
ChemSpider608126
HETCIN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17