1,3-Dimethyl-3-phenylbutyl acetate
| Common Name: |
1,3-Dimethyl-3-phenylbutyl acetate |
| IUPAC Name: |
(4-methyl-4-phenylpentan-2-yl) acetate |
| Molecular Formula: |
C14H20O2 |
| SMILES: |
CC(CC(C)(C)C1=CC=CC=C1)OC(=O)C |
| Inchi: |
1S/C14H20O2/c1-11(16-12(2)15)10-14(3,4)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3 |
| Inchi Key: |
MXIGGIZQUGDKAP-UHFFFAOYSA-N |
| Cas No: |
68083-58-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.31 |
| Mass (g/mol) |
220.146 |
| Molar Refractivity |
66.23 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
293.00 to 295.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
7.6 |
| Fraction Csp3 |
0.50 |
| LogP |
3.306 |
| iLOGP |
2.66 |
| XLOGP3 |
3.74 |
| WLOGP |
3.31 |
| MLOGP |
3.39 |
| ESOL Log S |
-3.51 |
| ESOL Solubility (mg/ml) |
0.068 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.98 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.14 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.925 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.395 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
