Propanoic acid, 4-methylphenyl ester
| Common Name: |
Propanoic acid, 4-methylphenyl ester |
| IUPAC Name: |
(4-methylphenyl) propanoate |
| Molecular Formula: |
C8H14O5 |
| SMILES: |
CCC(=O)OC1=CC=C(C=C1)C |
| Inchi: |
1S/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 |
| Inchi Key: |
YFHVPIIQKCJXMO-UHFFFAOYSA-N |
| Cas No: |
7495-84-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.19 |
| Mass (g/mol) |
164.084 |
| Molar Refractivity |
44.30 |
| Net Charge |
|
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
72.83 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
231.00 to 232.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.062 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.31 |
| iLOGP |
2.10 |
| XLOGP3 |
0.05 |
| WLOGP |
-0.14 |
| MLOGP |
0.10 |
| ESOL Log S |
-0.59 |
| ESOL Solubility (mg/ml) |
49 |
| ESOL Solubility (mol/l) |
0.258 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.13 |
| Ali Solubility (mg/ml) |
14 |
| Ali Solubility (mol/l) |
0.07 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.72 |
| Silicos-IT Solubility (mg/ml) |
35.9 |
| Silicos-IT Solubility (mol/l) |
0.19 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.794 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.539 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| 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 |
