| Common Name: | Calcium iodate |
| IUPAC Name: | calcium;diiodate |
| Molecular Formula: | CaI2O6 |
| SMILES: | [O-]I(=O)=O.[O-]I(=O)=O.[Ca+2] |
| Inchi: | 1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2 |
| Inchi Key: | UHWJJLGTKIWIJO-UHFFFAOYSA-L |
| Cas No: | 7789-80-2 |
| Name | Value |
|---|---|
| Lipinski Violations | 0 |
| Ghose Violations | 1 |
| Veber Violations | 0 |
| Egan Violations | 0 |
| Muegge Violations | 2 |
| Name | Value |
|---|---|
| Molecular Weight (g/mol) | 389.88 |
| Mass (g/mol) | 389.741 |
| Molar Refractivity | 32.16 |
| Net Charge | |
| HBD | 1 |
| HBA | 1 |
| Rt Bonds | 0 |
| Rings | |
| TPSA | 114.40 |
| Hetero Atoms | |
| Heavy Atoms | 9 |
| Aromatic Heavy Atoms | 0 |
| Melting Point (°C) | 540 |
| Boiling Point (°C@760.00mm Hg) | |
| Vapor Pressure (mmHg@25.00 °C) | |
| Vapor Density (Air =1) | |
| Fraction Csp3 | 0.80 |
| LogP | |
| iLOGP | 2.42 |
| XLOGP3 | 2.95 |
| WLOGP | 2.36 |
| MLOGP | 2.30 |
| ESOL Log S | -2.59 |
| ESOL Solubility (mg/ml) | 0.398 |
| ESOL Solubility (mol/l) | 0.003 |
| ESOL Class: esol_class | Soluble |
| Ali Log S | -3.04 |
| Ali Solubility (mg/ml) | 0.14 |
| Ali Solubility (mol/l) | 0 |
| Ali Class | Soluble |
| Silicos-IT LogSw | -1.49 |
| Silicos-IT Solubility (mg/ml) | 5.05 |
| Silicos-IT Solubility (mol/l) | 0.03 |
| Silicos-IT Class | Soluble |
| Name | Value |
|---|---|
| GI Absorption | High |
| BBB Permeable | 1 |
| PgP Substrate | 0 |
| Log Kp (cm/s) | -5.15 |
| Bioavailability Score | 0.55 |
| Caco2 | 0 |
| Human Intestinal Absorption | 1 |
| Plasm Protein Binding | 0.598 |
| CYP1A2 Inhibitor | 0 |
| CYP2C19 Inhibitor | 0 |
| CYP2C9 Inhibitor | 0 |
| CYP2D6 inhibitor | 0 |
| CYP3A4 inhibitor | 0 |
| Ames mutagenesis | 0 |
| Acute Oral Toxicity | 3.149 |
| 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 |
