Magnesium silicate hydrate
| Common Name: |
Magnesium silicate hydrate |
| IUPAC Name: |
dimagnesium;2,2,6,6-tetraoxido-1,3,5,7-tetraoxa-2,4,6-trisilaspiro[3.3]heptane;hydrate |
| Molecular Formula: |
H2Mg2O9Si3 |
| SMILES: |
O.[O-][Si]1(O[Si]2(O1)O[Si](O2)([O-])[O-])[O-].[Mg+2].[Mg+2] |
| Inchi: |
1S/2Mg.O8Si3.H2O/c;;1-9(2)5-11(6-9)7-10(3,4)8-11;/h;;;1H2/q2*+2;-4; |
| Inchi Key: |
DGVMNQYBHPSIJS-UHFFFAOYSA-N |
| Cas No: |
1343-90-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
278.88 |
| Mass (g/mol) |
277.871 |
| Molar Refractivity |
27.40 |
| Net Charge |
|
| HBD |
2 |
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
138.39 |
| Hetero Atoms |
|
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
100 |
| Vapor Pressure (mmHg@25.00 °C) |
24.5 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.10 |
| LogP |
|
| iLOGP |
-2.60 |
| XLOGP3 |
5.14 |
| WLOGP |
1.15 |
| MLOGP |
3.56 |
| ESOL Log S |
-5.98 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.06 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-7.13 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-5.06 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.379 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.719 |
| 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 |
