NAV

5-(2-METHOXYPHENYL)-2-FUROIC ACID

Identification

Generic Name
5-(2-METHOXYPHENYL)-2-FUROIC ACID
DrugBank Accession Number
DB07407
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 218.2054
Monoisotopic: 218.057908808
Chemical Formula
C12H10O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as furoic acids. 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acids
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Ether / Furoic acid / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
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

References

General References
Not Available
PubChem Compound
776315
PubChem Substance
99443878
ChemSpider
678590
BindingDB
50175430
ChEMBL
CHEMBL372832
ZINC
ZINC000000265874
PDBe Ligand
B21
PDB Entries
2q93 / 2xp3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.123 mg/mLALOGPS
logP2.81ALOGPS
logP2.1Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
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 RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006t-1910000000-769131534cf0fa2ed2f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-cdac272b8180736f6856
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-f7a4a6a7c981242c25f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0930000000-bc8aa0a60efd1b2702c2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0910000000-e3394048dcaf077ffc55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-50e66ac0d157219b1664
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mo-4900000000-abf58e9977616e958881
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.7968142
predicted
DarkChem Lite v0.1.0
[M-H]-144.37206
predicted
DeepCCS 1.0 (2019)
[M+H]+158.4096142
predicted
DarkChem Lite v0.1.0
[M+H]+146.73007
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.9407142
predicted
DarkChem Lite v0.1.0
[M+Na]+152.92479
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
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, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
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. [Article]

Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52