(1r,2s,3r,4s)-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
| Common Name: |
(1r,2s,3r,4s)-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid |
| IUPAC Name: |
(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid |
| Molecular Formula: |
C8H10O5 |
| SMILES: |
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O |
| Inchi: |
1S/C8H10O5/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)/t3-,4+,5-,6+ |
| Inchi Key: |
GXEKYRXVRROBEV-FBXFSONDSA-N |
| Cas No: |
28871-63-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
186.16 |
| Mass (g/mol) |
186.053 |
| Molar Refractivity |
40.97 |
| Net Charge |
|
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
83.83 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
Converted to anhydride at 90 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
|
| iLOGP |
0.49 |
| XLOGP3 |
1.91 |
| WLOGP |
-0.05 |
| MLOGP |
-0.29 |
| ESOL Log S |
-2.07 |
| ESOL Solubility (mg/ml) |
1.6 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.29 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
0.89 |
| Silicos-IT Solubility (mg/ml) |
1460 |
| Silicos-IT Solubility (mol/l) |
7.82 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.08 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.668 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.32 |
| 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 |
