Isoamyl 4-(2-furan)butyrate
| Common Name: |
Isoamyl 4-(2-furan)butyrate |
| IUPAC Name: |
3-methylbutyl 4-(furan-2-yl)butanoate |
| Molecular Formula: |
C13H20O3 |
| SMILES: |
CC(C)CCOC(=O)CCCC1=CC=CO1 |
| Inchi: |
1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3 |
| Inchi Key: |
RDRMEIURGDBOHW-UHFFFAOYSA-N |
| Cas No: |
7779-66-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.30 |
| Mass (g/mol) |
224.141 |
| Molar Refractivity |
63.41 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
39.44 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
263.00 to 265.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.192 |
| iLOGP |
3.02 |
| XLOGP3 |
3.15 |
| WLOGP |
3.19 |
| MLOGP |
1.90 |
| ESOL Log S |
-2.92 |
| ESOL Solubility (mg/ml) |
0.271 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.65 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.15 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.692 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.706 |
| 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 |
