This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
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
Structure for Allicin (DB11780)
- Weight
- Average: 162.273
Monoisotopic: 162.017306322 - Chemical Formula
- C6H10OS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcarbose The risk or severity of hypoglycemia can be increased when Acarbose is combined with Allicin. Acebutolol The therapeutic efficacy of Allicin can be increased when used in combination with Acebutolol. Acetazolamide The therapeutic efficacy of Allicin can be increased when used in combination with Acetazolamide. Acetohexamide The risk or severity of hypoglycemia can be increased when Acetohexamide is combined with Allicin. Acetyl sulfisoxazole The therapeutic efficacy of Allicin can be increased when used in combination with Acetyl sulfisoxazole. Acetylsalicylic acid The risk or severity of hypoglycemia can be increased when Acetylsalicylic acid is combined with Allicin. Albiglutide The risk or severity of hypoglycemia can be increased when Albiglutide is combined with Allicin. Alclometasone The risk or severity of hyperglycemia can be increased when Alclometasone is combined with Allicin. Alogliptin The risk or severity of hypoglycemia can be increased when Alogliptin is combined with Allicin. Amcinonide The risk or severity of hyperglycemia can be increased when Amcinonide is combined with Allicin. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - 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
- External Links
- 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
Phase Status Purpose Conditions Count 2 Unknown Status Treatment Follicular Lymphoma ( FL) 1 2 Withdrawn Treatment High Cholesterol / Human Immunodeficiency Virus (HIV) Infections / Hyperglycemia / Hypertriglyceridemias 1 Not Available Completed Not Available Healthy Subjects (HS) 1
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
Property Value Source Water Solubility 6.13 mg/mL ALOGPS logP 1.16 ALOGPS logP 2.02 ChemAxon logS -1.4 ALOGPS pKa (Strongest Basic) -5.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 17.07 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 44.93 m3·mol-1 ChemAxon Polarizability 17.01 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-9700000000-734a318e76fb991aae76 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-9500000000-31a6285b63158ade86a3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-9000000000-554fb97cc2ab4464f948 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0229-1900000000-a892e3c38e5a1381bfd6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-8900000000-5679f84e236fe52171f1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-9100000000-938b07f1d7929cac2c10
Drug created at October 20, 2016 20:47 / Updated at June 12, 2020 16:53