3,4-Dimethyl-5-pentylfuran-2(5H)-one
| Common Name: |
3,4-Dimethyl-5-pentylfuran-2(5H)-one |
| IUPAC Name: |
3,4-dimethyl-2-pentyl-2H-furan-5-one |
| Molecular Formula: |
C15H26O |
| SMILES: |
CCCCCC1C(=C(C(=O)O1)C)C |
| Inchi: |
1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3 |
| Inchi Key: |
LRKURLXWGJNWOJ-UHFFFAOYSA-N |
| Cas No: |
10547-84-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.37 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
72.36 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
292.00 to 293.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
2.829 |
| iLOGP |
3.39 |
| XLOGP3 |
4.26 |
| WLOGP |
4.09 |
| MLOGP |
3.56 |
| ESOL Log S |
-3.64 |
| ESOL Solubility (mg/ml) |
0.051 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.40 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.77 |
| Silicos-IT Solubility (mg/ml) |
0.38 |
| 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) |
-4.63 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.814 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.596 |
| 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 |
