Identification
Name4-Carboxycinnamic Acid
Accession NumberDB02126  (EXPT00919)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Hemoglobin subunit alphaProteinunknownNot AvailableHumanP69905 details
Hemoglobin subunit betaProteinunknownNot AvailableHumanP68871 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.224 mg/mLALOGPS
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
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9447
Blood Brain Barrier+0.8723
Caco-2 permeable+0.6594
P-glycoprotein substrateNon-substrate0.7304
P-glycoprotein inhibitor INon-inhibitor0.985
P-glycoprotein inhibitor IINon-inhibitor0.9855
Renal organic cation transporterNon-inhibitor0.9367
CYP450 2C9 substrateNon-substrate0.8089
CYP450 2D6 substrateNon-substrate0.9515
CYP450 3A4 substrateNon-substrate0.8094
CYP450 1A2 substrateNon-inhibitor0.9419
CYP450 2C9 inhibitorNon-inhibitor0.9702
CYP450 2D6 inhibitorNon-inhibitor0.955
CYP450 2C19 inhibitorNon-inhibitor0.974
CYP450 3A4 inhibitorNon-inhibitor0.9485
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9813
Ames testNon AMES toxic0.9743
CarcinogenicityNon-carcinogens0.6901
BiodegradationReady biodegradable0.6476
Rat acute toxicity1.4106 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9761
hERG inhibition (predictor II)Non-inhibitor0.9884
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassCinnamic acids and derivatives
Direct ParentCinnamic acids
Alternative ParentsBenzoic acids / Styrenes / Benzoyl derivatives / Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsCinnamic acid / Benzoic acid or derivatives / Benzoic acid / Benzoyl / Styrene / Dicarboxylic acid or derivatives / Monocyclic benzene moiety / Benzenoid / Carboxylic acid / Carboxylic acid derivative
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Oxygen transporter activity
Specific Function:
Involved in oxygen transport from the lung to the various peripheral tissues.
Gene Name:
HBA1
Uniprot ID:
P69905
Uniprot Name:
Hemoglobin subunit alpha
Molecular Weight:
15257.405 Da
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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Oxygen transporter activity
Specific Function:
Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an endogenous inhibitor of enkephalin-degrading enzymes such as DPP3, and as a selective antagonist of the P2RX3 receptor which is involved in pain signaling, these properties implicate it as a regulato...
Gene Name:
HBB
Uniprot ID:
P68871
Uniprot Name:
Hemoglobin subunit beta
Molecular Weight:
15998.34 Da
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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:06