Ethyl 3-p-tolyloxirane-2-carboxylate
| Common Name: |
Ethyl 3-p-tolyloxirane-2-carboxylate |
| IUPAC Name: |
ethyl 3-(4-methylphenyl)oxirane-2-carboxylate |
| Molecular Formula: |
C12H14O3 |
| SMILES: |
CCOC(=O)C1C(O1)C2=CC=C(C=C2)C |
| Inchi: |
1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3 |
| Inchi Key: |
UMSHXRVBYUKRDF-UHFFFAOYSA-N |
| Cas No: |
52788-71-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.24 |
| Mass (g/mol) |
206.094 |
| Molar Refractivity |
55.86 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
38.83 |
| Hetero Atoms |
3 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
290.00 to 292.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.42 |
| LogP |
1.998 |
| iLOGP |
2.28 |
| XLOGP3 |
2.07 |
| WLOGP |
1.67 |
| MLOGP |
1.59 |
| ESOL Log S |
-2.45 |
| ESOL Solubility (mg/ml) |
0.724 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.51 |
| Ali Solubility (mg/ml) |
0.63 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.10 |
| Silicos-IT Solubility (mg/ml) |
0.16 |
| 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) |
-6.09 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.623 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.47 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| 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 |
