OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Barium(2+) difluoride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Barium(2+) difluoride
IUPAC Name: barium(2+);difluoride
Molecular Formula: BaF2
SMILES: [F-].[F-].[Ba+2]
Inchi: 1S/Ba.2FH/h;2*1H/q+2;;/p-2
Inchi Key: OYLGJCQECKOTOL-UHFFFAOYSA-L
Cas No: _

Functional Group

Drug Likeness

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

Cross References

PubChem: 5463523
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.66
Mass (g/mol) 175.902
Molar Refractivity 59.93
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings
TPSA 50.69
Hetero Atoms
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) ????
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP
iLOGP 2.44
XLOGP3 4.13
WLOGP 2.02
MLOGP 1.84
ESOL Log S -3.81
ESOL Solubility (mg/ml) 0.035
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.90
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.65
Silicos-IT Solubility (mg/ml) 0.05
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) -4.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.033
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.048
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