Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
| Common Name: |
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester |
| IUPAC Name: |
(2-methyl-1-phenylpropan-2-yl) butanoate |
| Molecular Formula: |
C10H14O2 |
| SMILES: |
CCCC(=O)OC(C)(C)CC1=CC=CC=C1 |
| Inchi: |
1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 |
| Inchi Key: |
SHSGYHAHMQLYRB-UHFFFAOYSA-N |
| Cas No: |
10094-34-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.22 |
| Mass (g/mol) |
220.146 |
| Molar Refractivity |
46.77 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
253.00 to 255.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
7.6 |
| Fraction Csp3 |
0.70 |
| LogP |
3.351 |
| iLOGP |
2.51 |
| XLOGP3 |
1.86 |
| WLOGP |
1.76 |
| MLOGP |
2.08 |
| ESOL Log S |
-1.84 |
| ESOL Solubility (mg/ml) |
2.38 |
| ESOL Solubility (mol/l) |
0.014 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.03 |
| Ali Solubility (mg/ml) |
1.54 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.13 |
| Silicos-IT Solubility (mg/ml) |
12.3 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.926 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.774 |
| 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 |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
