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Edetate calcium disodium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Edetate calcium disodium
IUPAC Name: calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
Molecular Formula: C10H12CaN2Na2O8
SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
Inchi: 1S/C10H16N2O8.Ca.2Na/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;2*+1/p-4
Inchi Key: SHWNNYZBHZIQQV-UHFFFAOYSA-J
Cas No: 62-33-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 2
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 6093170
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.28
Mass (g/mol) 374.001
Molar Refractivity 25.46
Net Charge
HBD 1
HBA 11
Rt Bonds 0
Rings
TPSA 180.80
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) >300
Boiling Point (°C@760.00mm Hg) 613.00 to 615.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -91.30
XLOGP3 -6.35
WLOGP -7.47
MLOGP -2.55
ESOL Log S 2.45
ESOL Solubility (mg/ml) 112000
ESOL Solubility (mol/l) 285
ESOL Class: esol_class Highly soluble
Ali Log S 3.34
Ali Solubility (mg/ml) 853000
Ali Solubility (mol/l) 2170
Ali Class Highly soluble
Silicos-IT LogSw 1.53
Silicos-IT Solubility (mg/ml) 13300
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) -13.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding -0.117
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.615
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