IMPPAT Phytochemical information: 
Allyl methyl disulfide

Allyl methyl disulfide
Summary

SMILES: CSSCC=C
InChI: InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
InChIKey: XNZOTQPMYMCTBZ-UHFFFAOYSA-N
DeepSMILES: CSSCC=C
Functional groups: CSSC; C=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Allyl sulfur compounds
Synonymous chemical names:
allyl methyl disulphide, allyl methyl disulfidea, methyl allyl disulfide, methyl 2-propenyl disulphide, allyl methyl disulfide, allyl methyl disulfidea
External chemical identifiers:
CID:CID_62434; ChEBI:CHEBI:6854; ZINC:ZINC000001531088; FDASRS:OXW45UTR7B; SureChEMBL:SCHEMBL548935; MolPort-006-114-066
Chemical structure download


Allyl methyl disulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 120.24
Log P RDKit 2.18
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Allyl methyl disulfide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.317928


Allyl methyl disulfide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.93
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Allyl methyl disulfide
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000337915CYP3A4700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.