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Identification
Name7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester
Accession NumberDB02728  (EXPT03279)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 234.2048
Monoisotopic: 234.05282343
Chemical FormulaC12H10O5
InChI KeyIETDBZQIWIJQJG-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
IUPAC Name
ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
SMILES
CCOC(=O)C1=CC2=CC=C(O)C=C2OC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassCoumarins and Derivatives
SubclassNot Available
Direct parentCoumarins and Derivatives
Alternative parentsBenzopyrans; Pyranones and Derivatives; Phenols and Derivatives; Carboxylic Acid Esters; Enolates; Dialkyl Ethers; Polyamines; Enols
Substituentsphenol derivative; pyranone; pyran; benzene; carboxylic acid ester; enolate; ether; enol; dialkyl ether; polyamine; carboxylic acid derivative
Classification descriptionThis compound belongs to the coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
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 + 0.9659
Blood Brain Barrier + 0.8243
Caco-2 permeable + 0.7612
P-glycoprotein substrate Substrate 0.5776
P-glycoprotein inhibitor I Non-inhibitor 0.6124
P-glycoprotein inhibitor II Non-inhibitor 0.6023
Renal organic cation transporter Non-inhibitor 0.8572
CYP450 2C9 substrate Non-substrate 0.7592
CYP450 2D6 substrate Non-substrate 0.879
CYP450 3A4 substrate Non-substrate 0.6558
CYP450 1A2 substrate Inhibitor 0.625
CYP450 2C9 substrate Inhibitor 0.8682
CYP450 2D6 substrate Non-inhibitor 0.9705
CYP450 2C19 substrate Inhibitor 0.7745
CYP450 3A4 substrate Non-inhibitor 0.9263
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5888
Ames test Non AMES toxic 0.5893
Carcinogenicity Non-carcinogens 0.9064
Biodegradation Ready biodegradable 0.5988
Rat acute toxicity 2.8256 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9187
hERG inhibition (predictor II) Non-inhibitor 0.9177
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.806ALOGPS
logP2.34ALOGPS
logP1.8ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.12 m3·mol-1ChemAxon
Polarizability22.59 Å3ChemAxon
Number of Rings2ChemAxon
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 Compound5289613
PubChem Substance46504817
ChemSpider4451547
HETYZ9
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Macrophage migration inhibitory factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage migration inhibitory factor P14174 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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 17:18