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Barium carbonate

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 carbonate
IUPAC Name: barium(2+);carbonate
Molecular Formula: BaCO3
SMILES: C(=O)([O-])[O-].[Ba+2]
Inchi: 1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Inchi Key: AYJRCSIUFZENHW-UHFFFAOYSA-L
Cas No: 513-77-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 10563
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 197.34
Mass (g/mol) 197.89
Molar Refractivity 6.77
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings
TPSA 63.19
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 1380 (decomposes)
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 -0.13
WLOGP -2.45
MLOGP -1.60
ESOL Log S -0.98
ESOL Solubility (mg/ml) 20.6
ESOL Solubility (mol/l) 0.104
ESOL Class: esol_class Very soluble
Ali Log S -0.74
Ali Solubility (mg/ml) 35.6
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 6080
Silicos-IT Solubility (mol/l) 30.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.60
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.487
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.305
Carcinogenicity (Binary) 0
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