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Cryolite

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cryolite
IUPAC Name: trisodium;hexafluoroaluminum(3-)
Molecular Formula: Na3AlF6
SMILES: F[Al-3](F)(F)(F)(F)F.[Na+].[Na+].[Na+]
Inchi: 1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6
Inchi Key: REHXRBDMVPYGJX-UHFFFAOYSA-H
Cas No: 15096-52-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 16693908
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 209.94
Mass (g/mol) 209.941
Molar Refractivity 6.65
Net Charge
HBD 1
HBA 4
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 960-1027
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.00
XLOGP3 1.24
WLOGP 1.09
MLOGP -0.26
ESOL Log S -3.24
ESOL Solubility (mg/ml) 0.208
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 6.06
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.72
Silicos-IT Solubility (mg/ml) 0.69
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.034
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.072
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