3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC

Identification

Name
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
Accession Number
DB07517
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 240.2524
Monoisotopic: 240.099773622
Chemical Formula
C12H16O5
InChI Key
WMCQWXZMVIETAO-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB61112
PubChem Compound
123979
PubChem Substance
99443988
ChemSpider
110498
ChEBI
41254
ChEMBL
CHEMBL1231562
HET
C1F
PDB Entries
2bxa

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.217 mg/mLALOGPS
logP1.68ALOGPS
logP2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-0002-0900000000-0bcba580e8c7fc7ff28d
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0900000000-d3d2687cc80d9e20e7a5
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0002-0090000000-20d96334f84cb59f97b4
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0090000000-2e3fb6b1387a1189533e

Taxonomy

Description
This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Furanoid fatty acids
Alternative Parents
Furoic acids / Furan-3-carboxylic acids / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Oxacyclic compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Furanoid 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 Framework
Aromatic heteromonocyclic compounds
External Descriptors
dicarboxylic 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 colloid...
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 November 09, 2017 04:14