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Disodium fumarate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Disodium fumarate
IUPAC Name: disodium;(E)-but-2-enedioate
Molecular Formula: C4H2Na2O4
SMILES: C(=C/C(=O)[O-])C(=O)[O-].[Na+].[Na+]
Inchi: 1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
Inchi Key: MSJMDZAOKORVFC-SEPHDYHBSA-L
Cas No: 17013-01-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6364607
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.04
Mass (g/mol) 159.975
Molar Refractivity 20.53
Net Charge
HBD
HBA 4
Rt Bonds 2
Rings
TPSA 80.26
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 355.5
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP -17.54
XLOGP3 -0.34
WLOGP -2.96
MLOGP -0.64
ESOL Log S -0.49
ESOL Solubility (mg/ml) 52.3
ESOL Solubility (mol/l) 0.327
ESOL Class: esol_class Very soluble
Ali Log S -0.88
Ali Solubility (mg/ml) 20.9
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw 1.34
Silicos-IT Solubility (mg/ml) 3480
Silicos-IT Solubility (mol/l) 21.7
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.014
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.928
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