Butylphthalide

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

Identification

Name
Butylphthalide
Accession Number
DB12749
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
  • 3-n-butylphthalide
Categories
UNII
822Q956KGM
CAS number
6066-49-5
Weight
Average: 190.2384
Monoisotopic: 190.099379692
Chemical Formula
C12H14O2
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

Pharmacology

Indication
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
DrugInteraction
(R)-warfarinThe risk or severity of bleeding can be increased when Butylphthalide is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding can be increased when Butylphthalide is combined with (S)-Warfarin.
4-hydroxycoumarinThe risk or severity of bleeding can be increased when Butylphthalide is combined with 4-hydroxycoumarin.
AbciximabButylphthalide may increase the anticoagulant activities of Abciximab.
AcenocoumarolThe risk or severity of bleeding can be increased when Butylphthalide is combined with Acenocoumarol.
Acetylsalicylic acidThe risk or severity of adverse effects can be increased when Butylphthalide is combined with Acetylsalicylic acid.
AlaproclateThe risk or severity of hemorrhage can be increased when Alaproclate is combined with Butylphthalide.
AldesleukinThe risk or severity of bleeding can be increased when Butylphthalide is combined with Aldesleukin.
AlemtuzumabThe risk or severity of bleeding can be increased when Butylphthalide is combined with Alemtuzumab.
AloxiprinThe risk or severity of adverse effects can be increased when Butylphthalide is combined with Aloxiprin.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0032064
PubChem Compound
61361
PubChem Substance
347828938
ChemSpider
55293
ChEMBL
CHEMBL248594
Wikipedia
Butylphthalide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionRestenosis1
3RecruitingTreatmentAcute Ischemic Stroke (AIS)1
4RecruitingTreatmentAcute Ischemic Stroke (AIS)1

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)15.7ChemAxon
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-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 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
Isobenzofuranone / Phthalide / Benzofuranone / Isocoumaran / Benzenoid / Lactone / Carboxylic acid ester / Oxacycle / Monocarboxylic acid or derivatives / Carboxylic acid derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:01 / Updated on November 02, 2018 07:29