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Sodium alginate

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 alginate
IUPAC Name: sodium;3,4,5,6-tetrahydroxyoxane-2-carboxylate
Molecular Formula: C6H9NaO7
SMILES: C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]
Inchi: 1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
Inchi Key: MSXHSNHNTORCAW-UHFFFAOYSA-M
Cas No: 14984-39-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5102882
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 277.76
Mass (g/mol) 216.025
Molar Refractivity 57.93
Net Charge
HBD 2
HBA 0
Rt Bonds 5
Rings
TPSA 133.75
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -48.11
XLOGP3 1.22
WLOGP -0.71
MLOGP -0.43
ESOL Log S -2.00
ESOL Solubility (mg/ml) 2.77
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -3.63
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.33
Silicos-IT Solubility (mg/ml) 13.1
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.13
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.596
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.467
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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