(R)-1-Phenylethyl acetate
| Common Name: |
(R)-1-Phenylethyl acetate |
| IUPAC Name: |
[(1R)-1-phenylethyl] acetate |
| Molecular Formula: |
C10H12O2 |
| SMILES: |
CC(C1=CC=CC=C1)OC(=O)C |
| Inchi: |
1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3/t8-/m1/s1 |
| Inchi Key: |
QUMXDOLUJCHOAY-MRVPVSSYSA-N |
| Cas No: |
16197-92-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
164.20 |
| Mass (g/mol) |
164.084 |
| Molar Refractivity |
47.11 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
2.311 |
| iLOGP |
1.98 |
| XLOGP3 |
2.00 |
| WLOGP |
1.99 |
| MLOGP |
2.29 |
| ESOL Log S |
-2.29 |
| ESOL Solubility (mg/ml) |
0.842 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.18 |
| Ali Solubility (mg/ml) |
1.09 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.90 |
| Silicos-IT Solubility (mg/ml) |
0.21 |
| 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) |
-5.88 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.611 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.606 |
| 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 |
