Disodium hydrogen phosphate
| Common Name: |
Disodium hydrogen phosphate |
| IUPAC Name: |
disodium;hydrogen phosphate |
| Molecular Formula: |
Na2HPO4 |
| SMILES: |
OP(=O)([O-])[O-].[Na+].[Na+] |
| Inchi: |
1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 |
| Inchi Key: |
BNIILDVGGAEEIG-UHFFFAOYSA-L |
| Cas No: |
7558-79-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
141.96 |
| Mass (g/mol) |
141.941 |
| Molar Refractivity |
11.20 |
| Net Charge |
|
| HBD |
6 |
| HBA |
8 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
93.23 |
| Hetero Atoms |
|
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
240.00 |
| Boiling Point (°C@760.00mm Hg) |
158.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.41 |
| Vapor Density (Air =1) |
4.9 |
| Fraction Csp3 |
0.44 |
| LogP |
-5.8 |
| iLOGP |
1.17 |
| XLOGP3 |
-2.55 |
| WLOGP |
-0.58 |
| MLOGP |
-1.59 |
| ESOL Log S |
-0.57 |
| ESOL Solubility (mg/ml) |
109 |
| ESOL Solubility (mol/l) |
0.27 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.39 |
| Ali Solubility (mg/ml) |
166 |
| Ali Solubility (mol/l) |
0.41 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.21 |
| Silicos-IT Solubility (mg/ml) |
2.48 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-10.57 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.749 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.727 |
| 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 |
