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Sodium malate

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: Sodium malate
IUPAC Name: disodium;2-hydroxybutanedioate
Molecular Formula: C4H4Na2O5
SMILES: C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]
Inchi: 1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
Inchi Key: WPUMTJGUQUYPIV-UHFFFAOYSA-L
Cas No: 676-46-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 8736
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.05
Mass (g/mol) 177.985
Molar Refractivity 22.16
Net Charge
HBD 1
HBA 5
Rt Bonds 3
Rings
TPSA 100.49
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 306.4
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.000072
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -17.86
XLOGP3 -1.26
WLOGP -3.76
MLOGP -1.37
ESOL Log S 0.05
ESOL Solubility (mg/ml) 199
ESOL Solubility (mol/l) 1.12
ESOL Class: esol_class Highly soluble
Ali Log S -0.35
Ali Solubility (mg/ml) 78.8
Ali Solubility (mol/l) 0.44
Ali Class Very soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 5990
Silicos-IT Solubility (mol/l) 33.7
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.28
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.236
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.038
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