alpha,alpha-Dimethylbenzyl isobutyrate
| Common Name: |
alpha,alpha-Dimethylbenzyl isobutyrate |
| IUPAC Name: |
2-phenylpropan-2-yl 2-methylpropanoate |
| Molecular Formula: |
C15H26O |
| SMILES: |
CC(C)C(=O)OC(C)(C)C1=CC=CC=C1 |
| Inchi: |
1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3 |
| Inchi Key: |
LQOHUFIIIKBPQC-UHFFFAOYSA-N |
| Cas No: |
7774-60-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.37 |
| Mass (g/mol) |
206.131 |
| Molar Refractivity |
71.83 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
72.00 |
| Boiling Point (°C@760.00mm Hg) |
259.00 to 260.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
3.121 |
| iLOGP |
2.94 |
| XLOGP3 |
4.92 |
| WLOGP |
4.66 |
| MLOGP |
3.56 |
| ESOL Log S |
-4.32 |
| ESOL Solubility (mg/ml) |
0.011 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.02 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.36 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-4.16 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.936 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.937 |
| Carcinogenicity (Binary) |
0 |
| 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 |
