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Sodium bicarbonate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sodium bicarbonate
IUPAC Name: sodium;hydrogen carbonate
Molecular Formula: NaHCO3
SMILES: C(=O)(O)[O-].[Na+]
Inchi: 1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
Inchi Key: UIIMBOGNXHQVGW-UHFFFAOYSA-M
Cas No: 144-55-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 516892
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.09
Mass (g/mol) 83.982
Molar Refractivity 12.73
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings
TPSA 90.40
Hetero Atoms
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 50 approx
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 -1.11
MLOGP -1.60
ESOL Log S -0.38
ESOL Solubility (mg/ml) 41.8
ESOL Solubility (mol/l) 0.418
ESOL Class: esol_class Very soluble
Ali Log S -0.68
Ali Solubility (mg/ml) 20.7
Ali Solubility (mol/l) 0.21
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 3090
Silicos-IT Solubility (mol/l) 30.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.00
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.159
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.924
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