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Hexafluoropropene

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hexafluoropropene
IUPAC Name: 1,1,2,3,3,3-hexafluoroprop-1-ene
Molecular Formula: C3F6
SMILES: C(=C(F)F)(C(F)(F)F)F
Inchi: 1S/C3F6/c4-1(2(5)6)3(7,8)9
Inchi Key: HCDGVLDPFQMKDK-UHFFFAOYSA-N
Cas No: 116-15-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 8302
Zinc: ZINC2041032
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.02
Mass (g/mol) 149.99
Molar Refractivity 16.41
Net Charge
HBD
HBA 6
Rt Bonds 1
Rings
TPSA 0.00
Hetero Atoms 6
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -156.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.626
iLOGP 1.61
XLOGP3 1.91
WLOGP 5.15
MLOGP 2.46
ESOL Log S -1.91
ESOL Solubility (mg/ml) 1.86
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.53
Ali Solubility (mg/ml) 4.39
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.68
Silicos-IT Solubility (mg/ml) 3.17
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.55
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.075
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