IMPPAT Phytochemical information: 
Allyl chloride

Allyl chloride
Summary

SMILES: ClCC=C
InChI: InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
InChIKey: OSDWBNJEKMUWAV-UHFFFAOYSA-N
DeepSMILES: ClCC=C
Functional groups: CCl; C=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Organochlorides
Synonymous chemical names:
allyl chloride
External chemical identifiers:
CID:CID_7850; ChEMBL:CHEMBL451126; ChEBI:CHEBI:82379; ZINC:ZINC000001577258; FDASRS:V2RFT0R50S; SureChEMBL:SCHEMBL10938; MolPort-001-767-892
Chemical structure download


Allyl chloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 76.53
Log P RDKit 1.41
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 4
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
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 1
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 1
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 chloride
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 3
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 chloride
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.73
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