4-(2-Thienyl)Butyric Acid

Identification

Generic Name
4-(2-Thienyl)Butyric Acid
DrugBank Accession Number
DB02434
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 170.229
Monoisotopic: 170.040150254
Chemical Formula
C8H10O2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAromatic-amino-acid aminotransferaseNot AvailableParacoccus denitrificans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Heteroaromatic compounds
Sub Class
Not Available
Direct Parent
Heteroaromatic compounds
Alternative Parents
Thiophenes / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monocarboxylic acid, thiophenes (CHEBI:40114)
Affected organisms
Not Available

Chemical Identifiers

UNII
VLB4C9G6WY
CAS number
4653-11-6
InChI Key
VYTXLSQVYGNWLV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
IUPAC Name
4-(thiophen-2-yl)butanoic acid
SMILES
OC(=O)CCCC1=CC=CS1

References

General References
Not Available
PubChem Compound
78386
PubChem Substance
46508503
ChemSpider
70755
ChEBI
40114
ChEMBL
CHEMBL1230333
ZINC
ZINC000000404469
PDBe Ligand
4TB
PDB Entries
2ay8

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 Solubility0.38 mg/mLALOGPS
logP2.5ALOGPS
logP2.41Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.94Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity43.61 m3·mol-1Chemaxon
Polarizability17.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.954
Blood Brain Barrier+0.9758
Caco-2 permeable+0.5708
P-glycoprotein substrateNon-substrate0.737
P-glycoprotein inhibitor INon-inhibitor0.9702
P-glycoprotein inhibitor IINon-inhibitor0.9717
Renal organic cation transporterNon-inhibitor0.8826
CYP450 2C9 substrateNon-substrate0.6812
CYP450 2D6 substrateNon-substrate0.8764
CYP450 3A4 substrateNon-substrate0.7691
CYP450 1A2 substrateNon-inhibitor0.8246
CYP450 2C9 inhibitorNon-inhibitor0.9184
CYP450 2D6 inhibitorNon-inhibitor0.9331
CYP450 2C19 inhibitorNon-inhibitor0.918
CYP450 3A4 inhibitorNon-inhibitor0.9578
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8895
Ames testNon AMES toxic0.9205
CarcinogenicityNon-carcinogens0.8793
BiodegradationReady biodegradable0.8759
Rat acute toxicity2.2691 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9755
hERG inhibition (predictor II)Non-inhibitor0.9618
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-MSsplash10-00ba-9500000000-ffe61d461c98c147a4bd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-06ceed747d9c4fc74902
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-4900000000-3a9e6876f724eed66d87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rf-8900000000-f775024a2e373d49fb31
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9600000000-fdc1f036e08165a70301
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-9100000000-ea5b262a534d19f60ad1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fxw-9400000000-1184e29ea5051f8fc371
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]-136.9759643
predicted
DarkChem Lite v0.1.0
[M-H]-134.68506
predicted
DeepCCS 1.0 (2019)
[M+H]+136.99474
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.82338
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Paracoccus denitrificans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Shows activities toward both dicarboxylic and aromatic substrates.
Gene Name
tyrB
Uniprot ID
P95468
Uniprot Name
Aromatic-amino-acid aminotransferase
Molecular Weight
42731.635 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. [Article]
  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. [Article]
  3. 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 June 13, 2005 13:24 / Updated at July 02, 2020 13:16