Identification
Name3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
Accession NumberDB07517
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: 240.2524
Monoisotopic: 240.099773622
Chemical FormulaC12H16O5
InChI KeyWMCQWXZMVIETAO-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
IUPAC Name
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
SMILES
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1
Pharmacology
IndicationNot Available
Structured Indications Not 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
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 EntriesNot Available
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 Solubility0.217 mg/mLALOGPS
logP1.68ALOGPS
logP2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.74 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.08 m3·mol-1ChemAxon
Polarizability25.26 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9396
Blood Brain Barrier+0.9125
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.5643
P-glycoprotein inhibitor INon-inhibitor0.9039
P-glycoprotein inhibitor IINon-inhibitor0.6157
Renal organic cation transporterNon-inhibitor0.9137
CYP450 2C9 substrateNon-substrate0.8292
CYP450 2D6 substrateNon-substrate0.8536
CYP450 3A4 substrateNon-substrate0.5869
CYP450 1A2 substrateNon-inhibitor0.6816
CYP450 2C9 inhibitorNon-inhibitor0.8566
CYP450 2D6 inhibitorNon-inhibitor0.9451
CYP450 2C19 inhibitorNon-inhibitor0.8543
CYP450 3A4 inhibitorNon-inhibitor0.7517
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9371
Ames testNon AMES toxic0.9141
CarcinogenicityNon-carcinogens0.8831
BiodegradationReady biodegradable0.844
Rat acute toxicity2.7725 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9507
hERG inhibition (predictor II)Non-inhibitor0.9043
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0002-0900000000-0bcba580e8c7fc7ff28dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0002-0900000000-d3d2687cc80d9e20e7a5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0090000000-20d96334f84cb59f97b4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-000i-0090000000-2e3fb6b1387a1189533eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
Direct ParentFuranoid fatty acids
Alternative ParentsFuroic acids / Furan-3-carboxylic acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Oxacyclic compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsFuranoid fatty acid / Furoic acid or derivatives / Furan-3-carboxylic acid / Furan-3-carboxylic acid or derivatives / Furoic acid / Dicarboxylic acid or derivatives / Furan / Heteroaromatic compound / Carboxylic acid derivative / Carboxylic acid
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsdicarboxylic acid, furoic acid (CHEBI:41254 ) / Heterocyclic fatty acids (LMFA01150004 )

Carriers

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Toxic substance binding
Specific Function:
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloidal osmotic pressure of blood. Major zinc transporter in plasma, typically binds about 80% of all plasma zinc.
Gene Name:
ALB
Uniprot ID:
P02768
Uniprot Name:
Serum albumin
Molecular Weight:
69365.94 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 September 15, 2010 15:23 / Updated on September 01, 2017 11:41