Disodium 7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylate
| Common Name: |
Disodium 7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylate |
| IUPAC Name: |
disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate |
| Molecular Formula: |
C8H8Na2O5 |
| SMILES: |
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| Inchi: |
1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2/t3-,4+,5-,6+;; |
| Inchi Key: |
XRHVZWWRFMCBAZ-PXYBLNDHSA-L |
| Cas No: |
33054-59-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
230.13 |
| Mass (g/mol) |
230.017 |
| Molar Refractivity |
37.09 |
| Net Charge |
|
| HBD |
|
| HBA |
5 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
89.49 |
| Hetero Atoms |
|
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
|
| iLOGP |
-27.48 |
| XLOGP3 |
1.91 |
| WLOGP |
-2.72 |
| MLOGP |
-0.29 |
| ESOL Log S |
-2.34 |
| ESOL Solubility (mg/ml) |
1.06 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.41 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
0.89 |
| Silicos-IT Solubility (mg/ml) |
1800 |
| Silicos-IT Solubility (mol/l) |
7.82 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.405 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.156 |
| 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 |
