Phenethyl 2-methylbutyrate
| Common Name: |
Phenethyl 2-methylbutyrate |
| IUPAC Name: |
2-phenylethyl 2-methylbutanoate |
| Molecular Formula: |
C7H11NO |
| SMILES: |
CCC(C)C(=O)OCCC1=CC=CC=C1 |
| Inchi: |
1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| Inchi Key: |
KVKKTLBBYFABAZ-UHFFFAOYSA-N |
| Cas No: |
24817-51-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
125.17 |
| Mass (g/mol) |
206.131 |
| Molar Refractivity |
40.09 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
29.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
230.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
2.818 |
| iLOGP |
1.63 |
| XLOGP3 |
1.06 |
| WLOGP |
0.46 |
| MLOGP |
0.31 |
| ESOL Log S |
-1.22 |
| ESOL Solubility (mg/ml) |
7.58 |
| ESOL Solubility (mol/l) |
0.061 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.26 |
| Ali Solubility (mg/ml) |
6.84 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.36 |
| Silicos-IT Solubility (mg/ml) |
5.41 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.039 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.7 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
