Calcium sulfate dihydrate
| Common Name: |
Calcium sulfate dihydrate |
| IUPAC Name: |
calcium;sulfate;dihydrate |
| Molecular Formula: |
CaH4O6S |
| SMILES: |
O.O.[O-]S(=O)(=O)[O-].[Ca+2] |
| Inchi: |
1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2 |
| Inchi Key: |
PASHVRUKOFIRIK-UHFFFAOYSA-L |
| Cas No: |
10101-41-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
172.17 |
| Mass (g/mol) |
171.935 |
| Molar Refractivity |
16.61 |
| Net Charge |
|
| HBD |
5 |
| HBA |
6 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
107.10 |
| Hetero Atoms |
|
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
100-150 |
| Boiling Point (°C@760.00mm Hg) |
330 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000034 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
|
| iLOGP |
-0.18 |
| XLOGP3 |
-2.94 |
| WLOGP |
-3.38 |
| MLOGP |
-2.91 |
| ESOL Log S |
1.23 |
| ESOL Solubility (mg/ml) |
3030 |
| ESOL Solubility (mol/l) |
16.8 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.02 |
| Ali Solubility (mg/ml) |
1870 |
| Ali Solubility (mol/l) |
10.4 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
2.45 |
| Silicos-IT Solubility (mg/ml) |
50500 |
| Silicos-IT Solubility (mol/l) |
281 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.695 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.881 |
| 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 |
