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Sodium propionate

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 propionate
IUPAC Name: sodium;propanoate
Molecular Formula: C3H5O2Na
SMILES: CCC(=O)[O-].[Na+]
Inchi: 1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
Inchi Key: JXKPEJDQGNYQSM-UHFFFAOYSA-M
Cas No: 137-40-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2723816
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 183.59
Mass (g/mol) 96.019
Molar Refractivity 39.37
Net Charge
HBD 3
HBA 5
Rt Bonds 4
Rings
TPSA 100.62
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 285.00 to 286.00
Boiling Point (°C@760.00mm Hg) 141.70 
Vapor Pressure (mmHg@25.00 °C) 4.23
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP 0.00
XLOGP3 -2.89
WLOGP 0.07
MLOGP -2.80
ESOL Log S 1.11
ESOL Solubility (mg/ml) 2350
ESOL Solubility (mol/l) 12.8
ESOL Class: esol_class Highly soluble
Ali Log S 1.33
Ali Solubility (mg/ml) 3970
Ali Solubility (mol/l) 21.6
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1440
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.47
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.077
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.672
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