Calcium saccharin hydrate
| Common Name: |
Calcium saccharin hydrate |
| IUPAC Name: |
calcium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate |
| Molecular Formula: |
C14H10CaN2O7S2 |
| SMILES: |
C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2] |
| Inchi: |
1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2 |
| Inchi Key: |
MQRKKLAGBPVXCD-UHFFFAOYSA-L |
| Cas No: |
6381-91-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
422.45 |
| Mass (g/mol) |
421.956 |
| Molar Refractivity |
91.49 |
| Net Charge |
|
| HBD |
1 |
| HBA |
9 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
165.11 |
| Hetero Atoms |
|
| Heavy Atoms |
26 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
438.9 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
|
| iLOGP |
-44.94 |
| XLOGP3 |
0.99 |
| WLOGP |
2.47 |
| MLOGP |
0.15 |
| ESOL Log S |
-3.42 |
| ESOL Solubility (mg/ml) |
0.159 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.05 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.05 |
| Silicos-IT Solubility (mg/ml) |
3.74 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-8.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.636 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.556 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
