NAV

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

Identification

Generic Name
3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
DrugBank Accession Number
DB07517
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 240.2524
Monoisotopic: 240.099773622
Chemical Formula
C12H16O5
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 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
Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Furan / Furan-3-carboxylic acid / Furan-3-carboxylic acid or derivatives / Furanoid fatty acid / Furoic acid
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
dicarboxylic acid, furoic acid (CHEBI:41254) / Heterocyclic fatty acids (LMFA01150004)
Affected organisms
Not Available

Chemical Identifiers

UNII
JTU41879GF
CAS number
Not Available
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

References

General References
Not Available
Human Metabolome Database
HMDB0061112
PubChem Compound
123979
PubChem Substance
99443988
ChemSpider
110498
ChEBI
41254
ChEMBL
CHEMBL1231562
ZINC
ZINC000005844289
PDBe Ligand
C1F
PDB Entries
2bxa

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 Solubility0.217 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-MSsplash10-006x-2940000000-c178377899768707f7ef
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-059i-0950000000-1bc7d7250b5f306bead7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-0960000000-7b7b313e22fe2b242483
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1910000000-7468c7d443c1ec4411c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0900000000-5f5d4c73912da9b00bf9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avi-3900000000-164057fea2569c082442
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfv-6900000000-f82c109a2757145c2d64
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]-162.5444656
predicted
DarkChem Lite v0.1.0
[M-H]-163.5385656
predicted
DarkChem Lite v0.1.0
[M-H]-157.44347
predicted
DeepCCS 1.0 (2019)
[M+H]+160.8195656
predicted
DarkChem Lite v0.1.0
[M+H]+162.0136656
predicted
DarkChem Lite v0.1.0
[M+H]+159.80147
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.8851656
predicted
DarkChem Lite v0.1.0
[M+Na]+161.2085656
predicted
DarkChem Lite v0.1.0
[M+Na]+166.13322
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Serum albumin
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52