Calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
| Common Name: |
Calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate |
| 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: |
200-529-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
374.27 |
| Mass (g/mol) |
374.001 |
| Molar Refractivity |
55.29 |
| Net Charge |
|
| HBD |
|
| HBA |
10 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
167.00 |
| Hetero Atoms |
|
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
237-245 (dec.) |
| 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 |
-58.01 |
| XLOGP3 |
-5.88 |
| WLOGP |
-7.41 |
| MLOGP |
-1.79 |
| ESOL Log S |
2.27 |
| ESOL Solubility (mg/ml) |
69700 |
| ESOL Solubility (mol/l) |
186 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.04 |
| Ali Solubility (mg/ml) |
414000 |
| Ali Solubility (mol/l) |
1110 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.53 |
| Silicos-IT Solubility (mg/ml) |
12700 |
| 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) |
-12.76 |
| 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 |
