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Dichlorodifluoromethane

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Dichlorodifluoromethane
IUPAC Name: dichloro(difluoro)methane
Molecular Formula: CCl2F2
SMILES: C(F)(F)(Cl)Cl
Inchi: 1S/CCl2F2/c2-1(3,4)5
Inchi Key: PXBRQCKWGAHEHS-UHFFFAOYSA-N
Cas No: 75-71-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6391
Zinc: ZINC8214541
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.91
Mass (g/mol) 119.935
Molar Refractivity 16.65
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 4
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -157.1
Boiling Point (°C@760.00mm Hg) -29.77  
Vapor Pressure (mmHg@25.00 °C) 4850
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.014
iLOGP 1.44
XLOGP3 2.27
WLOGP 2.85
MLOGP 1.82
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.16
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.91
Ali Solubility (mg/ml) 1.5
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 2.58
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.37
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.761
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0