((4-Methoxybenzoyl)oxy)acetic acid
| Common Name: |
((4-Methoxybenzoyl)oxy)acetic acid |
| IUPAC Name: |
2-(4-methoxybenzoyl)oxyacetic acid |
| Molecular Formula: |
C10H10O5 |
| SMILES: |
COC1=CC=C(C=C1)C(=O)OCC(=O)O |
| Inchi: |
1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12) |
| Inchi Key: |
MZSAEUPZUUESSL-UHFFFAOYSA-N |
| Cas No: |
10414-68-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.18 |
| Mass (g/mol) |
210.053 |
| Molar Refractivity |
50.79 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
72.83 |
| Hetero Atoms |
5 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
134.00 to 135.00 |
| Boiling Point (°C@760.00mm Hg) |
409.00 to 410.00 |
| Vapor Pressure (mmHg@25.00 °C) |
5.717 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
0.937 |
| iLOGP |
1.71 |
| XLOGP3 |
1.31 |
| WLOGP |
0.94 |
| MLOGP |
0.99 |
| ESOL Log S |
-1.93 |
| ESOL Solubility (mg/ml) |
2.44 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.44 |
| Ali Solubility (mg/ml) |
0.76 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.00 |
| Silicos-IT Solubility (mg/ml) |
2.11 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.65 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.943 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.019 |
| 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 |
