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MSG monohydrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: MSG monohydrate
IUPAC Name: sodium;(4S)-4-amino-5-hydroxy-5-oxopentanoate;hydrate
Molecular Formula: C5H10NNaO5
SMILES: C(CC(=O)[O-])[C@@H](C(=O)O)N.O.[Na+]
Inchi: 1S/C5H9NO4.Na.H2O/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;1H2/q;+1;/p-1/t3-;;/m0../s1
Inchi Key: GJBHGUUFMNITCI-QTNFYWBSSA-M
Cas No: 6106--04-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 23689119
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 187.13
Mass (g/mol) 187.046
Molar Refractivity 33.51
Net Charge
HBD 3
HBA 6
Rt Bonds 4
Rings
TPSA 112.68
Hetero Atoms
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 232
Boiling Point (°C@760.00mm Hg) 333.00 to 335.00
Vapor Pressure (mmHg@25.00 °C) 0.000025
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -14.61
XLOGP3 -4.16
WLOGP -2.14
MLOGP -3.99
ESOL Log S 1.88
ESOL Solubility (mg/ml) 14300
ESOL Solubility (mol/l) 76.7
ESOL Class: esol_class Highly soluble
Ali Log S 2.40
Ali Solubility (mg/ml) 46900
Ali Solubility (mol/l) 251
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1470
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.40
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.089
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.587
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