Sodium 2-(4-methoxyphenoxy)propanoate
| Common Name: |
Sodium 2-(4-methoxyphenoxy)propanoate |
| IUPAC Name: |
sodium;2-(4-methoxyphenoxy)propanoate |
| Molecular Formula: |
C3H3NaO3S |
| SMILES: |
CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+] |
| Inchi: |
1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1 |
| Inchi Key: |
SKORRGYRKQDXRS-UHFFFAOYSA-M |
| Cas No: |
150436-68-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.11 |
| Mass (g/mol) |
218.056 |
| Molar Refractivity |
24.49 |
| Net Charge |
-1 |
| HBD |
|
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
96.00 |
| Hetero Atoms |
4 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
190 |
| Boiling Point (°C@760.00mm Hg) |
330.00 to 331.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
1.547 |
| iLOGP |
-12.12 |
| XLOGP3 |
-0.01 |
| WLOGP |
-1.76 |
| MLOGP |
-0.96 |
| ESOL Log S |
-0.58 |
| ESOL Solubility (mg/ml) |
37.1 |
| ESOL Solubility (mol/l) |
0.261 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.56 |
| Ali Solubility (mg/ml) |
3.94 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.33 |
| Silicos-IT Solubility (mg/ml) |
305 |
| Silicos-IT Solubility (mol/l) |
2.14 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-7.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.759 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.842 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
