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Barium nitrate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Barium nitrate
IUPAC Name: barium(2+);dinitrate
Molecular Formula: BaN2O6
SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ba+2]
Inchi: 1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1
Inchi Key: IWOUKMZUPDVPGQ-UHFFFAOYSA-N
Cas No: 10022-31-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 24798
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 261.34
Mass (g/mol) 261.881
Molar Refractivity 25.06
Net Charge
HBD 5
HBA 6
Rt Bonds 0
Rings
TPSA 137.76
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 590
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP
iLOGP -0.18
XLOGP3 -2.94
WLOGP -3.38
MLOGP -2.91
ESOL Log S 1.23
ESOL Solubility (mg/ml) 3030
ESOL Solubility (mol/l) 16.8
ESOL Class: esol_class Highly soluble
Ali Log S 1.02
Ali Solubility (mg/ml) 1870
Ali Solubility (mol/l) 10.4
Ali Class Highly soluble
Silicos-IT LogSw 2.45
Silicos-IT Solubility (mg/ml) 50500
Silicos-IT Solubility (mol/l) 281
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.381
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.453
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