IMPPAT Phytochemical information: 
Chlorodibromomethane

Chlorodibromomethane
Summary

SMILES: ClC(Br)Br
InChI: InChI=1S/CHBr2Cl/c2-1(3)4/h1H
InChIKey: GATVIKZLVQHOMN-UHFFFAOYSA-N
DeepSMILES: ClCBr)Br
Functional groups: CCl; CBr
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organohalogen compounds
ClassyFire Class: Alkyl halides
ClassyFire Subclass: Halomethanes
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Halogenated hydrocarbons
Synonymous chemical names:
dibromochloromethane
External chemical identifiers:
CID:CID_31296; ChEMBL:CHEMBL157093; ChEBI:CHEBI:34627; ZINC:ZINC000008437793; FDASRS:3T4AJR1H24; SureChEMBL:SCHEMBL76438; MolPort-000-152-802
Chemical structure download


Chlorodibromomethane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 208.28
Log P RDKit 2.3
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 1
Number of heavy atoms RDKit 4
Number of heteroatoms RDKit 3
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 0
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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


Chlorodibromomethane
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 2
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 0.54


Chlorodibromomethane
ADME 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 Low
Log Kp (Skin permeation, cm/s) SwissADME -5.72
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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