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Butylphthalide

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Butylphthalide
DrugBank Accession Number
DB12749
Background

Butylphthalide has been used in trials studying the prevention of Restenosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 190.2384
Monoisotopic: 190.099379692
Chemical Formula
C12H14O2
Synonyms
  • (±)-3-BUTYLPHTHALIDE
  • 3-BUTYLPHTHALIDE
  • 3-n-butylphthalide
  • 3-N-BUTYLPHTHALIDE [FHFI]
  • Butylphthalide
  • DL-3-n-butylphthalide
  • PHTHALIDE, 3-BUTYL-
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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.
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AbciximabThe risk or severity of bleeding can be increased when Butylphthalide is combined with Abciximab.
AbrocitinibThe risk or severity of bleeding and thrombocytopenia can be increased when Butylphthalide is combined with Abrocitinib.
AceclofenacThe risk or severity of bleeding can be increased when Aceclofenac is combined with Butylphthalide.
AcemetacinThe risk or severity of bleeding can be increased when Acemetacin is combined with Butylphthalide.
AcenocoumarolThe risk or severity of bleeding can be increased when Butylphthalide is combined with Acenocoumarol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Benzofuranones
Direct Parent
Benzofuranones
Alternative Parents
Phthalides / Benzenoids / Lactones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Benzenoid / Benzofuranone / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Isobenzofuranone / Isocoumaran / Lactone / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
822Q956KGM
CAS number
6066-49-5
InChI Key
HJXMNVQARNZTEE-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
IUPAC Name
3-butyl-1,3-dihydro-2-benzofuran-1-one
SMILES
CCCCC1OC(=O)C2=C1C=CC=C2

References

General References
Not Available
Human Metabolome Database
HMDB0032064
PubChem Compound
61361
PubChem Substance
347828938
ChemSpider
55293
RxNav
1484499
ChEBI
177504
ChEMBL
CHEMBL248594
Wikipedia
Butylphthalide

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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Not AvailableActive Not RecruitingTreatmentIschemic Stroke / Neuroprotection1somestatusstop reasonjust information to hide
Not AvailableCompletedNot AvailableAlzheimer's Disease (AD)1somestatusstop reasonjust information to hide
Not AvailableNot Yet RecruitingTreatmentAcute Ischemic Stroke / Intracranial Atherosclerosis1somestatusstop reasonjust information to hide
Not AvailableRecruitingTreatmentIntravascular Thrombosis / Ischemic Stroke / Mechanical Thrombectomy1somestatusstop reasonjust information to hide
Not AvailableUnknown StatusTreatmentCerebral Small Vessels Disease1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0654 mg/mLALOGPS
logP3ALOGPS
logP3.36Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.93Chemaxon
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity54.78 m3·mol-1Chemaxon
Polarizability21.29 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9700000000-a60db6c280b6eaa60eb1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-41213fd27b729e6029ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-7f4476c2b71700cf1786
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-7900000000-00de918d13ec16c217e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-3b03f5d0915571c7e7fe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0q4i-5900000000-6ef68fb42271d2cd78f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pxu-1900000000-c73cc735ccd34d76433c
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]-149.888569
predicted
DarkChem Lite v0.1.0
[M-H]-143.99776
predicted
DeepCCS 1.0 (2019)
[M+H]+149.802369
predicted
DarkChem Lite v0.1.0
[M+H]+147.80846
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.772469
predicted
DarkChem Lite v0.1.0
[M+Na]+156.8098
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:01 / Updated at July 18, 2023 22:57