IMPPAT Phytochemical information: 
Diallyl trisulfide
Diallyl trisulfide
Summary

SMILES: C=CCSSSCC=C
InChI: InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N
DeepSMILES: C=CCSSSCC=C
Functional groups: C=CC; CSSSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Organic trisulfides
Synonymous chemical names:
allyl trisulfide, di-2-propenyl trisulfide, di-2-propenyl trisulphide, diallyl trisulfide, diallyl trisulfidea, diallyl trisulphide, diallyl trisulfide, diallyl trisulfidea, diallyl-trisulfide, trisulfide, di-2-propenyl
Covalent inhibitor with Warhead::
CovalentInDB:CI000037 {covintdbwh_formatted};
External chemical identifiers:
CID:16315; ChEMBL:CHEMBL123040; ChEBI:78492; FDASRS:0ZO1U5A3XX; SureChEMBL:SCHEMBL562845; MolPort-003-665-652
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Diallyl trisulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 178.35
Log P RDKit 3.39
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
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 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 6
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
Diallyl trisulfide
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 1
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 0.3475
Diallyl trisulfide
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.51
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 2.0
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
Diallyl trisulfide
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000219070MMP2943
ENSP00000252945CYP2E1800
ENSP00000265724ABCB1824
ENSP00000270202AKT1840
ENSP00000270349SLC6A3719
ENSP00000297494NOS3938
ENSP00000311032CASP3945
ENSP00000319591KCND3848
ENSP00000321656CDC25C785
ENSP00000337459NOS1786
ENSP00000347858XIAP700
ENSP00000355759PARP1800
ENSP00000356438PTGS2824
ENSP00000360266JUN700
ENSP00000361405MMP9700
ENSP00000364310H2AFX800
ENSP00000366084ABCC4824
ENSP00000398698TNF700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.