IMPPAT Phytochemical information: 
Allyl propyl disulfide

Allyl propyl disulfide
Summary

SMILES: CCCSSCC=C
InChI: InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKey: FCSSPCOFDUKHPV-UHFFFAOYSA-N
DeepSMILES: CCCSSCC=C
Functional groups: CSSC; C=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Allyl sulfur compounds
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
2-prrpenyl propyl disulfide, allylpropyl disulphide, allyl propyl disulfide, allyl-propyl-disulfide
External chemical identifiers:
CID:CID_16591; ChEMBL:CHEMBL3187351; ChEBI:CHEBI:173628; ZINC:ZINC000002038819; FDASRS:0167D73R1T; SureChEMBL:SCHEMBL1300739; MolPort-005-940-397
Chemical structure download


Allyl propyl disulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 148.3
Log P RDKit 2.96
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 6
Number of heavy atoms RDKit 8
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 4
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 5
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 propyl disulfide
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.33


Allyl propyl 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 -5.47
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