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 |
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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 |
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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 |
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