(Tetrahydrofuryl)methyl phenylacetate
| Common Name: |
(Tetrahydrofuryl)methyl phenylacetate |
| IUPAC Name: |
oxolan-2-ylmethyl 2-phenylacetate |
| Molecular Formula: |
C13H16O3 |
| SMILES: |
C1CC(OC1)COC(=O)CC2=CC=CC=C2 |
| Inchi: |
1S/C13H16O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-3,5-6,12H,4,7-10H2 |
| Inchi Key: |
WFCXNQRMOLKRMG-UHFFFAOYSA-N |
| Cas No: |
5421-00-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.26 |
| Mass (g/mol) |
220.11 |
| Molar Refractivity |
60.51 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
320.00 to 321.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00016 |
| Vapor Density (Air =1) |
7.5 |
| Fraction Csp3 |
0.46 |
| LogP |
1.951 |
| iLOGP |
2.69 |
| XLOGP3 |
2.12 |
| WLOGP |
1.95 |
| MLOGP |
1.86 |
| ESOL Log S |
-2.49 |
| ESOL Solubility (mg/ml) |
0.715 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.50 |
| Ali Solubility (mg/ml) |
0.7 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.52 |
| Silicos-IT Solubility (mg/ml) |
0.07 |
| 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) |
-6.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.765 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.586 |
| 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 |
