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Calcium disodium edetate

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 disodium edetate
IUPAC Name: calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
Molecular Formula: C10H14CaN2O8
SMILES: C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ca+2]
Inchi: 1S/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
Inchi Key: NVTRPRFAWJGJAJ-UHFFFAOYSA-L
Cas No: 12264-18-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 25544
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 330.30
Mass (g/mol) 330.038
Molar Refractivity 59.18
Net Charge
HBD 2
HBA 10
Rt Bonds 11
Rings
TPSA 161.34
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -40.57
XLOGP3 -5.88
WLOGP -4.74
MLOGP -1.79
ESOL Log S 2.54
ESOL Solubility (mg/ml) 115000
ESOL Solubility (mol/l) 349
ESOL Class: esol_class Highly soluble
Ali Log S 3.16
Ali Solubility (mg/ml) 480000
Ali Solubility (mol/l) 1450
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 11200
Silicos-IT Solubility (mol/l) 33.9
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding -0.144
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.694
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