Tetrahydrofuran-2-Carboxylic Acid

Identification

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Name
Tetrahydrofuran-2-Carboxylic Acid
Accession Number
DB03051  (EXPT03042)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
7396HFQ44J
CAS number
Not Available
Weight
Average: 116.1152
Monoisotopic: 116.047344122
Chemical Formula
C5H8O3
InChI Key
UJJLJRQIPMGXEZ-SCSAIBSYSA-N
InChI
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1
IUPAC Name
(2R)-oxolane-2-carboxylic acid
SMILES
OC(=O)[C@H]1CCCO1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UQuinohemoprotein ethanol dehydrogenase type-1Not AvailableComamonas testosteroni
UBifunctional protein PutANot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
2734707
PubChem Substance
46507044
ChemSpider
2016451
HET
TFB

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 Solubility364.0 mg/mLALOGPS
logP-0.03ALOGPS
logP0.22ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.38 m3·mol-1ChemAxon
Polarizability10.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9654
Blood Brain Barrier+0.9603
Caco-2 permeable-0.5585
P-glycoprotein substrateNon-substrate0.759
P-glycoprotein inhibitor INon-inhibitor0.9557
P-glycoprotein inhibitor IINon-inhibitor0.9567
Renal organic cation transporterNon-inhibitor0.8138
CYP450 2C9 substrateNon-substrate0.8354
CYP450 2D6 substrateNon-substrate0.8779
CYP450 3A4 substrateNon-substrate0.7048
CYP450 1A2 substrateNon-inhibitor0.7868
CYP450 2C9 inhibitorNon-inhibitor0.8572
CYP450 2D6 inhibitorNon-inhibitor0.9646
CYP450 2C19 inhibitorNon-inhibitor0.8785
CYP450 3A4 inhibitorNon-inhibitor0.9826
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9544
Ames testNon AMES toxic0.872
CarcinogenicityNon-carcinogens0.9165
BiodegradationReady biodegradable0.9781
Rat acute toxicity1.7771 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9783
hERG inhibition (predictor II)Non-inhibitor0.9383
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydrofurans
Sub Class
Not Available
Direct Parent
Tetrahydrofurans
Alternative Parents
Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Tetrahydrofuran / Oxacycle / Monocarboxylic acid or derivatives / Ether / Dialkyl ether / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Comamonas testosteroni
Pharmacological action
Unknown
General Function
Oxidoreductase activity, acting on ch-oh group of donors
Specific Function
Catalyzes the dye-linked oxidation of primary alcohols to the corresponding aldehydes and the (subsequent) oxidation of the aldehydes to carboxylic acids.
Gene Name
qheDH
Uniprot ID
Q46444
Uniprot Name
Quinohemoprotein ethanol dehydrogenase type-1
Molecular Weight
76822.435 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Transcriptional repressor activity, bacterial-type rna polymerase core promoter proximal region sequence-specific binding
Specific Function
Oxidizes proline to glutamate for use as a carbon and nitrogen source and also function as a transcriptional repressor of the put operon.
Gene Name
putA
Uniprot ID
P09546
Uniprot Name
Bifunctional protein PutA
Molecular Weight
143813.665 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:32