4-(3-Oxobutyl)phenyl acetate
| Common Name: |
4-(3-Oxobutyl)phenyl acetate |
| IUPAC Name: |
[4-(3-oxobutyl)phenyl] acetate |
| Molecular Formula: |
C12H14O3 |
| SMILES: |
CC(=O)CCC1=CC=C(C=C1)OC(=O)C |
| Inchi: |
1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 |
| Inchi Key: |
UMIKWXDGXDJQJK-UHFFFAOYSA-N |
| Cas No: |
3572-06--3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.24 |
| Mass (g/mol) |
206.094 |
| Molar Refractivity |
57.53 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
43.37 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
140.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000038 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
2.133 |
| iLOGP |
2.32 |
| XLOGP3 |
1.68 |
| WLOGP |
2.13 |
| MLOGP |
2.16 |
| ESOL Log S |
-2.14 |
| ESOL Solubility (mg/ml) |
1.48 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.21 |
| Ali Solubility (mg/ml) |
1.29 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.62 |
| Silicos-IT Solubility (mg/ml) |
0.05 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.689 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.18 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
