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

Identification
NameSulforaphane
Accession NumberDB12422
TypeSmall Molecule
GroupsInvestigational
Description

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

Structure
Thumb
Synonyms
(-)-sulforaphane
(R)-sulforaphane
External IDs Not Available
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIGA49J4310U
CAS number142825-10-3
WeightAverage: 177.28
Monoisotopic: 177.028206326
Chemical FormulaC6H11NOS2
InChI KeySUVMJBTUFCVSAD-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Sulforaphane.Approved
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
DeslanosideDeslanoside may decrease the cardiotoxic activities of Sulforaphane.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Sulforaphane.Approved
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
OleandrinAnvirzel may decrease the cardiotoxic activities of Sulforaphane.Experimental
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
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Sulforaphane.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2RecruitingTreatmentAutism Spectrum Disorder (ASD)1
2Active Not RecruitingTreatmentDiabetes Mellitus, Non-Insulin-Dependent1
2CompletedPreventionCancer, Breast1
2CompletedTreatmentAdenocarcinoma of the Prostate / Recurrent Prostate Cancer1
2Not Yet RecruitingPreventionLung Cancers1
2RecruitingTreatmentAutism Spectrum Disorder (ASD) / Autistic Disorder / Childhood Developmental Disorders, Pervasive / Neurodevelopmental Disorders1
2RecruitingTreatmentAutism, Early Infantile / Autistic Disorder1
Not AvailableCompletedBasic ScienceAllergic Airway Disease1
Not AvailableUnknown StatusPreventionProstate Cancer Prevention1
Properties
StateNot Available
Experimental PropertiesNot 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 featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative ParentsIsothiocyanates / Sulfinyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsSulfoxide / 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 FrameworkAliphatic acyclic compounds
External Descriptorssulforaphane (CHEBI:47808 )
Drug created on October 20, 2016 16:20 / Updated on September 01, 2017 12:20