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Sodium erythorbate

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 erythorbate
IUPAC Name: sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
Molecular Formula: C6H8O6.Na
SMILES: C([C@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]
Inchi: 1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5-;/m1./s1
Inchi Key: PPASLZSBLFJQEF-RKJRWTFHSA-M
Cas No: 6381-77-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 23683938
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.11
Mass (g/mol) 198.014
Molar Refractivity 33.18
Net Charge
HBD 3
HBA 6
Rt Bonds 2
Rings
TPSA 110.05
Hetero Atoms
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 415.8
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -15.23
XLOGP3 -1.64
WLOGP -1.53
MLOGP -2.60
ESOL Log S 0.10
ESOL Solubility (mg/ml) 248
ESOL Solubility (mol/l) 1.25
ESOL Class: esol_class Highly soluble
Ali Log S -0.16
Ali Solubility (mg/ml) 137
Ali Solubility (mol/l) 0.69
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 6140
Silicos-IT Solubility (mol/l) 31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.67
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.113
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.669
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