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Identification
Name5-(2-METHOXYPHENYL)-2-FUROIC ACID
Accession NumberDB07407
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 218.2054
Monoisotopic: 218.057908808
Chemical FormulaC12H10O4
InChI KeyInChIKey=CHWVDGYLKPLBES-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
IUPAC Name
5-(2-methoxyphenyl)furan-2-carboxylic acid
SMILES
COC1=C(C=CC=C1)C1=CC=C(O1)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as furoic acid derivatives. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid derivatives
Direct ParentFuroic acid derivatives
Alternative Parents
Substituents
  • Methoxybenzene
  • Phenol ether
  • Furoate
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9895
Blood Brain Barrier+0.8827
Caco-2 permeable+0.627
P-glycoprotein substrateNon-substrate0.6833
P-glycoprotein inhibitor INon-inhibitor0.7943
P-glycoprotein inhibitor IINon-inhibitor0.5701
Renal organic cation transporterNon-inhibitor0.8938
CYP450 2C9 substrateNon-substrate0.7242
CYP450 2D6 substrateNon-substrate0.9
CYP450 3A4 substrateNon-substrate0.6864
CYP450 1A2 substrateInhibitor0.5153
CYP450 2C9 inhibitorNon-inhibitor0.7147
CYP450 2D6 inhibitorNon-inhibitor0.9524
CYP450 2C19 inhibitorInhibitor0.61
CYP450 3A4 inhibitorNon-inhibitor0.8728
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5626
Ames testNon AMES toxic0.8398
CarcinogenicityNon-carcinogens0.9142
BiodegradationReady biodegradable0.8242
Rat acute toxicity2.4946 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Non-inhibitor0.9736
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.123 mg/mLALOGPS
logP2.81ALOGPS
logP2.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.67 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.18 m3·mol-1ChemAxon
Polarizability21.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Metalloaminopeptidase activity
Specific Function:
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
Gene Name:
map
Uniprot ID:
P0AE18
Molecular Weight:
29330.585 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 ]
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Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06