Sodium perborate monohydrate
| Common Name: |
Sodium perborate monohydrate |
| IUPAC Name: |
sodium;oxidooxy(oxo)borane;hydrate |
| Molecular Formula: |
BH2NaO4 |
| SMILES: |
B(=O)O[O-].O.[Na+] |
| Inchi: |
1S/BHO3.Na.H2O/c2-1-4-3;;/h3H;;1H2/q;+1;/p-1 |
| Inchi Key: |
MDGXUEVTGARGDK-UHFFFAOYSA-M |
| Cas No: |
10332-33-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
100.82 |
| Mass (g/mol) |
99.994 |
| Molar Refractivity |
12.65 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
58.59 |
| Hetero Atoms |
|
| Heavy Atoms |
6 |
| 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 |
0.70 |
| LogP |
|
| iLOGP |
-9.61 |
| XLOGP3 |
1.79 |
| WLOGP |
0.11 |
| MLOGP |
0.24 |
| ESOL Log S |
-2.22 |
| ESOL Solubility (mg/ml) |
1.41 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.12 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.29 |
| Silicos-IT Solubility (mg/ml) |
1.2 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
-0.156 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.147 |
| Carcinogenicity (Binary) |
1 |
| 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 |
