Allicin

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

Identification

Name
Allicin
Accession Number
DB11780
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
3C39BY17Y6
CAS number
539-86-6
Weight
Average: 162.273
Monoisotopic: 162.017306322
Chemical Formula
C6H10OS2
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

Pharmacology

Indication
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
DrugInteraction
AripiprazoleThe therapeutic efficacy of Allicin can be decreased when used in combination with Aripiprazole.
Arsenic trioxideThe therapeutic efficacy of Allicin can be decreased when used in combination with Arsenic trioxide.
AsenapineThe therapeutic efficacy of Allicin can be decreased when used in combination with Asenapine.
AtazanavirThe therapeutic efficacy of Allicin can be decreased when used in combination with Atazanavir.
BendroflumethiazideThe therapeutic efficacy of Allicin can be decreased when used in combination with Bendroflumethiazide.
BenzthiazideThe therapeutic efficacy of Allicin can be decreased when used in combination with Benzthiazide.
BrexpiprazoleThe therapeutic efficacy of Allicin can be decreased when used in combination with Brexpiprazole.
BuserelinThe therapeutic efficacy of Allicin can be decreased when used in combination with Buserelin.
CeritinibThe therapeutic efficacy of Allicin can be decreased when used in combination with Ceritinib.
ChlorothiazideThe therapeutic efficacy of Allicin can be decreased when used in combination with Chlorothiazide.
Food Interactions
Not Available

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
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentFollicular Lymphoma (FL)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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-9700000000-734a318e76fb991aae76
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9500000000-31a6285b63158ade86a3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-9000000000-554fb97cc2ab4464f948
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-1900000000-a892e3c38e5a1381bfd6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-8900000000-5679f84e236fe52171f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9100000000-938b07f1d7929cac2c10

Taxonomy

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
Thiosulfinic acid ester / Allyl sulfur compound / Sulfenyl compound / Sulfinyl compound / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
sulfoxide, botanical anti-fungal agent (CHEBI:28411) / an organosulfur compound (CPD-9275)

Drug created on October 20, 2016 14:47 / Updated on August 02, 2018 06:29