Sulforaphane

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

Identification

Name
Sulforaphane
Accession Number
DB12422
Type
Small Molecule
Groups
Investigational
Description

Sulforaphane is under investigation for the treatment of Autism Spectrum Disorder.

Structure
Thumb
Synonyms
  • (-)-sulforaphane
  • (R)-sulforaphane
Categories
UNII
GA49J4310U
CAS number
142825-10-3
Weight
Average: 177.28
Monoisotopic: 177.028206326
Chemical Formula
C6H11NOS2
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[[email protected]@+]([O-])CCCCN=C=S

Pharmacology

Indication
Not Available
Structured Indications
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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Sulforaphane.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Sulforaphane.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of Sulforaphane.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Sulforaphane.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Sulforaphane.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of Sulforaphane.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of Sulforaphane.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Sulforaphane.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of Sulforaphane.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Sulforaphane.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of Sulforaphane.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of Sulforaphane.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of Sulforaphane.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of Sulforaphane.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of Sulforaphane.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Sulforaphane.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of Sulforaphane.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of Sulforaphane.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Sulforaphane.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9577379
PubChem Substance
347828665
ChemSpider
7851806
ChEBI
47808
ChEMBL
CHEMBL128136

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Active Not RecruitingTreatmentAutism Spectrum Conditions/Disorders1
2Active Not RecruitingTreatmentDiabetes Mellitus, Non-Insulin-Dependent1
2CompletedPreventionCancer, Breast1
2CompletedTreatmentAdenocarcinoma of the Prostate / Recurrent Prostate Cancer1
2Not Yet RecruitingPreventionLung Cancers1
2RecruitingTreatmentAutism Spectrum Conditions/Disorders / Autistic Disorder / Childhood Developmental Disorders, Pervasive / Neurodevelopmental Disorders1
2RecruitingTreatmentAutism, Early Infantile / Autistic Disorder1
Not AvailableCompletedBasic ScienceAllergic Airway Disease1
Not AvailableUnknown StatusPreventionProstate Cancer Prevention1

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)-3.6ChemAxon
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

Taxonomy

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
Sulfoxide / Isothiocyanate / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Sulfinyl compound / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
sulforaphane (CHEBI:47808)

Drug created on October 20, 2016 16:20 / Updated on November 09, 2017 05:07