Calcium disodium (ethylenedinitrilo)tetraacetate dihydrate
| Common Name: |
Calcium disodium (ethylenedinitrilo)tetraacetate dihydrate |
| IUPAC Name: |
calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;dihydrate |
| Molecular Formula: |
C10H16CaN2Na2O10 |
| SMILES: |
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.[Na+].[Na+].[Ca+2] |
| Inchi: |
1S/C10H16N2O8.Ca.2Na.2H2O/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);;;;2*1H2/q;+2;2*+1;;/p-4 |
| Inchi Key: |
JCQNARRMQCMKAN-UHFFFAOYSA-J |
| Cas No: |
6766-87-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
410.30 |
| Mass (g/mol) |
410.023 |
| Molar Refractivity |
61.39 |
| Net Charge |
|
| HBD |
2 |
| HBA |
12 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
185.46 |
| Hetero Atoms |
|
| Heavy Atoms |
25 |
| 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 |
-92.24 |
| XLOGP3 |
-6.83 |
| WLOGP |
-7.54 |
| MLOGP |
-3.30 |
| ESOL Log S |
2.65 |
| ESOL Solubility (mg/ml) |
181000 |
| ESOL Solubility (mol/l) |
442 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.64 |
| Ali Solubility (mg/ml) |
1800000 |
| Ali Solubility (mol/l) |
4380 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.53 |
| Silicos-IT Solubility (mg/ml) |
13900 |
| Silicos-IT Solubility (mol/l) |
33.9 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-13.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
-0.116 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.64 |
| 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 |
