NAV

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
3D
Similar Structures
Weight
Average: 177.28
Monoisotopic: 177.028206326
Chemical Formula
C6H11NOS2
Synonyms
  • (-)-sulforaphane
  • (R)-sulforaphane
  • 4-methylsulfinylbutyl isothiocyanate
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Sulforaphane is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Sulforaphane is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Sulforaphane is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Sulforaphane is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Sulforaphane is combined with Bupivacaine.
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4Not Yet RecruitingTreatmentHuman Immunodeficiency Virus (HIV) Infections1
2Active Not RecruitingTreatmentAutism Disorder / Autistic Behavior1
2CompletedTreatmentAdenocarcinoma of Prostate / Recurrent Prostate Cancer1
2CompletedTreatmentAutism Disorder1
2CompletedTreatmentAutism Disorder / Childhood Developmental Disorders, Pervasive / Neurodevelopmental 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-MSsplash10-03di-9200000000-13bb34bfb5f98523f06e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-5bd4eb0cd83ca72405b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-6900000000-36bd52b1330d1adf4fea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9500000000-f65c23841f344ee131d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9100000000-5732420639e8ad580056
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9000000000-5af28fce1fef969549c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-ca0b0c148582c858de86
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]-141.897155
predicted
DarkChem Lite v0.1.0
[M-H]-131.66472
predicted
DeepCCS 1.0 (2019)
[M+H]+142.004355
predicted
DarkChem Lite v0.1.0
[M+H]+134.09651
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.121555
predicted
DarkChem Lite v0.1.0
[M+Na]+141.94475
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:20 / Updated at October 05, 2023 17:34