NAV
Explore a selection of essential drug information below, or:
Unlock enhanced features & extensive drug insights. Create a free account.
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

Allicin

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

Explore a selection of our essential drug information below, or:

CREATE FREE ACCOUNT
Full Drug Profiles
Unlock enhanced features & extensive drug insights, including detailed interaction data & regulatory status. Create a free account.
SUBSCRIBERECOMMENDED FOR PHARMA
Data Packages
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

Identification

Generic Name
Allicin
DrugBank Accession Number
DB11780
Background

Allicin has been used in trials studying the treatment of Follicular Lymphoma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 162.273
Monoisotopic: 162.017306322
Chemical Formula
C6H10OS2
Synonyms
Not Available
Unlock the secrets to drugging the undruggable
Discover how groundbreaking research is turning "undruggable" targets into therapeutic opportunities.
Download eBook
Unlock the secrets to drugging the undruggable
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
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
Integrate drug-drug
interactions in your software
AcarboseThe risk or severity of hypoglycemia can be increased when Acarbose is combined with Allicin.
AcebutololThe therapeutic efficacy of Allicin can be increased when used in combination with Acebutolol.
AcetazolamideThe therapeutic efficacy of Allicin can be increased when used in combination with Acetazolamide.
AcetohexamideThe risk or severity of hypoglycemia can be increased when Acetohexamide is combined with Allicin.
Acetyl sulfisoxazoleThe therapeutic efficacy of Allicin can be increased when used in combination with Acetyl sulfisoxazole.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Thiosulfinic acid esters
Sub Class
Not Available
Direct Parent
Thiosulfinic acid esters
Alternative Parents
Allyl sulfur compounds / Sulfinyl compounds / Sulfenyl compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Allyl sulfur compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organosulfur compound / Sulfenyl compound / Sulfinyl compound / Thiosulfinic acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
sulfoxide, botanical anti-fungal agent (CHEBI:28411) / an organosulfur compound (CPD-9275)
Affected organisms
Not Available

Chemical Identifiers

UNII
3C39BY17Y6
CAS number
539-86-6
InChI Key
JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
IUPAC Name
3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
SMILES
C=CCSS(=O)CC=C

References

General References
Not Available
Human Metabolome Database
HMDB0033963
KEGG Compound
C07600
PubChem Compound
65036
PubChem Substance
347828130
ChemSpider
58548
BindingDB
50240948
ChEBI
28411
ChEMBL
CHEMBL359965
Wikipedia
Allicin

Clinical Trials

Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package
PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data
2Unknown StatusTreatmentFollicular Lymphoma ( FL)1somestatusstop reasonjust information to hide
2WithdrawnTreatmentHigh Cholesterol / Human Immunodeficiency Virus (HIV) Infections / Hyperglycemia / Hypertriglyceridemias1somestatusstop reasonjust information to hide
Not AvailableCompletedNot AvailableHealthy Volunteers (HV)1somestatusstop reasonjust information to hide

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 Solubility6.13 mg/mLALOGPS
logP1.16ALOGPS
logP2.02Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity44.93 m3·mol-1Chemaxon
Polarizability17.01 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-006x-9100000000-afcc42c2c1bd90b0e384
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-8c6740f5d3367c8da620
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-9000000000-7ddf8bdf5e3d1549ea4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007c-9100000000-9e39fe82d8e7d4b51a67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c5ac9e501bb5a1d4b6f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-51edaac6e34078fc5666
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-56a28aa9f593939ed5aa
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]-134.8245014
predicted
DarkChem Lite v0.1.0
[M-H]-136.01546
predicted
DeepCCS 1.0 (2019)
[M+H]+135.4881014
predicted
DarkChem Lite v0.1.0
[M+H]+138.08353
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.0052014
predicted
DarkChem Lite v0.1.0
[M+Na]+146.54906
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:47 / Updated at June 12, 2020 16:53