Calcium 5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2-olate
| Common Name: |
Calcium 5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2-olate |
| IUPAC Name: |
calcium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate |
| Molecular Formula: |
C12H14CaO12 |
| SMILES: |
C([C@@H](C1C(=C(C(=O)O1)[O-])O)O)O.C([C@@H](C1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2] |
| Inchi: |
1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1 |
| Inchi Key: |
BLORRZQTHNGFTI-DDZDWLNUSA-L |
| Cas No: |
5743-27-1 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
4 |
| Name |
Value |
| Molecular Weight (g/mol) |
390.31 |
| Mass (g/mol) |
390.011 |
| Molar Refractivity |
66.36 |
| Net Charge |
|
| HBD |
6 |
| HBA |
12 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
220.10 |
| Hetero Atoms |
|
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
415.00 to 416.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
|
| iLOGP |
-49.65 |
| XLOGP3 |
-2.92 |
| WLOGP |
-3.07 |
| MLOGP |
-4.75 |
| ESOL Log S |
-0.16 |
| ESOL Solubility (mg/ml) |
272 |
| ESOL Solubility (mol/l) |
0.698 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.14 |
| Ali Solubility (mg/ml) |
28.1 |
| Ali Solubility (mol/l) |
0.07 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
1.49 |
| Silicos-IT Solubility (mg/ml) |
12100 |
| Silicos-IT Solubility (mol/l) |
31 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-10.75 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.26 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.749 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
