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Perfluorohexane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Perfluorohexane
IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
Molecular Formula: C6F14
SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
Inchi: 1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
Inchi Key: ZJIJAJXFLBMLCK-UHFFFAOYSA-N
Cas No: 355-42-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 0
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 9639
Zinc: ZINC6827705
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 338.04
Mass (g/mol) 337.978
Molar Refractivity 31.90
Net Charge
HBD
HBA 14
Rt Bonds 5
Rings
TPSA 0.00
Hetero Atoms 14
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) -88
Boiling Point (°C@760.00mm Hg) -88
Vapor Pressure (mmHg@25.00 °C) 218
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.652
iLOGP 0.00
XLOGP3 5.07
WLOGP 10.54
MLOGP 4.76
ESOL Log S -4.80
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.81
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.05
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.078
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.675
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