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Calcium diascorbate

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: Calcium diascorbate
IUPAC Name: calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
Molecular Formula: C12H14CaO12
SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Ca+2]
Inchi: 1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
Inchi Key: BLORRZQTHNGFTI-ZZMNMWMASA-L
Cas No: 5743-27-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 13788048
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 390.31
Mass (g/mol) 390.011
Molar Refractivity 66.36
Net Charge
HBD 6
HBA 12
Rt Bonds 4
Rings
TPSA 220.10
Hetero Atoms
Heavy Atoms 25
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 415.00 to 416.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -25.36
XLOGP3 -2.92
WLOGP -3.07
MLOGP -4.75
ESOL Log S -0.16
ESOL Solubility (mg/ml) 272
ESOL Solubility (mol/l) 0.698
ESOL Class: esol_class Very soluble
Ali Log S -1.14
Ali Solubility (mg/ml) 28.1
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 12100
Silicos-IT Solubility (mol/l) 31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.75
Bioavailability Score 0.11
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.252
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.752
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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