Sodium (4-methoxybenzoyloxy)acetate
| Common Name: |
Sodium (4-methoxybenzoyloxy)acetate |
| IUPAC Name: |
sodium;2-(4-methoxybenzoyl)oxyacetate |
| Molecular Formula: |
C10H9NaO5 |
| SMILES: |
COC1=CC=C(C=C1)C(=O)OCC(=O)[O-].[Na+] |
| Inchi: |
1S/C10H10O5.Na/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1 |
| Inchi Key: |
DCRRSNRLZYMWBH-UHFFFAOYSA-M |
| Cas No: |
17114-82-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
232.17 |
| Mass (g/mol) |
232.035 |
| Molar Refractivity |
48.85 |
| Net Charge |
|
| HBD |
|
| HBA |
5 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
75.66 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
135.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
|
| iLOGP |
-8.27 |
| XLOGP3 |
1.31 |
| WLOGP |
-0.40 |
| MLOGP |
0.99 |
| ESOL Log S |
-2.05 |
| ESOL Solubility (mg/ml) |
2.06 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.50 |
| Ali Solubility (mg/ml) |
0.74 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.00 |
| Silicos-IT Solubility (mg/ml) |
2.33 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.79 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.634 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.355 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| 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 |
