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Trichlorofluoromethane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Trichlorofluoromethane
IUPAC Name: trichloro(fluoro)methane
Molecular Formula: CCl3F
SMILES: C(F)(Cl)(Cl)Cl
Inchi: 1S/CCl3F/c2-1(3,4)5
Inchi Key: CYRMSUTZVYGINF-UHFFFAOYSA-N
Cas No: 75-69-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 6389
Zinc: ZINC8214698
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 137.37
Mass (g/mol) 135.905
Molar Refractivity 21.40
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 4
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -110.44
Boiling Point (°C@760.00mm Hg) 23.7
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.284
iLOGP 1.63
XLOGP3 2.52
WLOGP 2.70
MLOGP 2.03
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.722
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.17
Ali Solubility (mg/ml) 0.94
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.03
Silicos-IT Solubility (mg/ml) 1.29
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.383
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.85
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