Tetrahydrofurfuryl cinnamate
| Common Name: |
Tetrahydrofurfuryl cinnamate |
| IUPAC Name: |
oxolan-2-ylmethyl (E)-3-phenylprop-2-enoate |
| Molecular Formula: |
C14H16O3 |
| SMILES: |
C1CC(OC1)COC(=O)C=CC2=CC=CC=C2 |
| Inchi: |
1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+ |
| Inchi Key: |
QCMSQCLNALBZOD-CMDGGOBGSA-N |
| Cas No: |
65505-25-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
232.28 |
| Mass (g/mol) |
232.11 |
| Molar Refractivity |
65.63 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
390.00 to 391.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.36 |
| LogP |
2.422 |
| iLOGP |
2.61 |
| XLOGP3 |
2.61 |
| WLOGP |
2.31 |
| MLOGP |
2.04 |
| ESOL Log S |
-2.86 |
| ESOL Solubility (mg/ml) |
0.324 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.01 |
| Ali Solubility (mg/ml) |
0.23 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.21 |
| Silicos-IT Solubility (mg/ml) |
0.14 |
| 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) |
-5.86 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.803 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.255 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
