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Vinylidene fluoride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Vinylidene fluoride
IUPAC Name: 1,1-difluoroethene
Molecular Formula: C2H2F2
SMILES: C=C(F)F
Inchi: 1S/C2H2F2/c1-2(3)4/h1H2
Inchi Key: BQCIDUSAKPWEOX-UHFFFAOYSA-N
Cas No: 75-38-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 6369
Zinc: ZINC40454360
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 64.03
Mass (g/mol) 64.012
Molar Refractivity 11.36
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 171
Boiling Point (°C@760.00mm Hg) -85.7
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 2.2
Fraction Csp3 0.00
LogP 1.397
iLOGP 1.41
XLOGP3 1.26
WLOGP 2.24
MLOGP 1.22
ESOL Log S -1.03
ESOL Solubility (mg/ml) 5.96
ESOL Solubility (mol/l) 0.093
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 8.87
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 12.1
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.041
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.462
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