Trisodium citrate dihydrate
Common Name: | Trisodium citrate dihydrate |
IUPAC Name: | trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrate |
Molecular Formula: | C6H9Na3O9 |
SMILES: | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+] |
Inchi: | 1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 |
Inchi Key: | NLJMYIDDQXHKNR-UHFFFAOYSA-K |
Cas No: | 6132--04-3 |
Name | Value |
Lipinski Violations | 0 |
Ghose Violations | 2 |
Veber Violations | 1 |
Egan Violations | 1 |
Muegge Violations | 2 |
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Name | Value |
Molecular Weight (g/mol) | 294.10 |
Mass (g/mol) | 293.994 |
Molar Refractivity | 37.74 |
Net Charge | |
HBD | 3 |
HBA | 9 |
Rt Bonds | 5 |
Rings | |
TPSA | 159.08 |
Hetero Atoms | |
Heavy Atoms | 18 |
Aromatic Heavy Atoms | 0 |
Melting Point (°C) | 301.00 to 303.00 |
Boiling Point (°C@760.00mm Hg) | 308.00 to 309.00 |
Vapor Pressure (mmHg@25.00 °C) | 0.000057 |
Vapor Density (Air =1) | |
Fraction Csp3 | 0.50 |
LogP | |
iLOGP | -46.92 |
XLOGP3 | -2.67 |
WLOGP | -5.38 |
MLOGP | -3.05 |
ESOL Log S | 0.35 |
ESOL Solubility (mg/ml) | 656 |
ESOL Solubility (mol/l) | 2.23 |
ESOL Class: esol_class | Highly soluble |
Ali Log S | -0.12 |
Ali Solubility (mg/ml) | 222 |
Ali Solubility (mol/l) | 0.76 |
Ali Class | Very soluble |
Silicos-IT LogSw | 1.71 |
Silicos-IT Solubility (mg/ml) | 15200 |
Silicos-IT Solubility (mol/l) | 51.5 |
Silicos-IT Class | Soluble |
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Name | Value |
GI Absorption | Low |
BBB Permeable | 0 |
PgP Substrate | 1 |
Log Kp (cm/s) | -9.99 |
Bioavailability Score | 0.55 |
Caco2 | 0 |
Human Intestinal Absorption | 1 |
Plasm Protein Binding | 0.176 |
CYP1A2 Inhibitor | 0 |
CYP2C19 Inhibitor | 0 |
CYP2C9 Inhibitor | 0 |
CYP2D6 inhibitor | 0 |
CYP3A4 inhibitor | 0 |
Ames mutagenesis | 0 |
Acute Oral Toxicity | 3.518 |
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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