Sulforaphane

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

Identification

Generic Name
Sulforaphane
DrugBank Accession Number
DB12422
Background

Sulforaphane is under investigation for the treatment of Autism Spectrum Disorder. It is a naturally occurring isothiocyanate found in high concentration in a variety of broccoli.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 177.28
Monoisotopic: 177.028206326
Chemical Formula
C6H11NOS2
Synonyms
  • (-)-sulforaphane
  • (R)-sulforaphane
  • 4-methylsulfinylbutyl isothiocyanate

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
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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.
DrugInteraction
Darbepoetin alfaThe risk or severity of Thrombosis can be increased when Darbepoetin alfa is combined with Sulforaphane.
ErythropoietinThe risk or severity of Thrombosis can be increased when Erythropoietin is combined with Sulforaphane.
Methoxy polyethylene glycol-epoetin betaThe risk or severity of Thrombosis can be increased when Methoxy polyethylene glycol-epoetin beta is combined with Sulforaphane.
PeginesatideThe risk or severity of Thrombosis can be increased when Peginesatide is combined with Sulforaphane.
Interactions
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Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Sulfoxides
Sub Class
Not Available
Direct Parent
Sulfoxides
Alternative Parents
Isothiocyanates / Sulfinyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Isothiocyanate / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
sulforaphane (CHEBI:47808)
Affected organisms
Not Available

Chemical Identifiers

UNII
GA49J4310U
CAS number
142825-10-3
InChI Key
SUVMJBTUFCVSAD-SNVBAGLBSA-N
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1
IUPAC Name
1-isothiocyanato-4-[(R)-methanesulfinyl]butane
SMILES
C[S@@](=O)CCCCN=C=S

References

General References
Not Available
PubChem Compound
9577379
PubChem Substance
347828665
ChemSpider
7851806
ChEBI
47808
ChEMBL
CHEMBL128136
ZINC
ZINC000002557133
Wikipedia
Sulforaphane

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentDiabetes Mellitus, Noninsulin Dependent1
2CompletedTreatmentAdenocarcinoma of the Prostate / Prostate Cancer - Recurrent1
2CompletedTreatmentAutism Spectrum Conditions/Disorders / Autistic Disorder / Childhood Developmental Disorders, Pervasive / Neurodevelopmental Disorders1
2CompletedTreatmentAutism, Early Infantile1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentSchizoaffective Disorders / Schizophrenia1
2Not Yet RecruitingTreatmentFrontal Lobe Dysfunction1
2Not Yet RecruitingTreatmentSchizophrenia1
2RecruitingTreatmentAutism Spectrum Conditions/Disorders / Autism, Early Infantile / Autistic Behavior / Autistic Disorder1
2RecruitingTreatmentDepressive Disorders1

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 Solubility2.55 mg/mLALOGPS
logP1.24ALOGPS
logP0.22ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.57 m3·mol-1ChemAxon
Polarizability19.12 Å3ChemAxon
Number of Rings0ChemAxon
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

Drug created on October 20, 2016 22:20 / Updated on June 12, 2020 16:53