3-Acetyl-5-butyldihydro-2(3H)-furanone
| Common Name: |
3-Acetyl-5-butyldihydro-2(3H)-furanone |
| IUPAC Name: |
(3R,5S)-3-acetyl-5-butyloxolan-2-one |
| Molecular Formula: |
C15H20O3 |
| SMILES: |
CCCCC1CC(C(=O)O1)C(=O)C |
| Inchi: |
1S/C10H16O3/c1-3-4-5-8-6-9(7(2)11)10(12)13-8/h8-9H,3-6H2,1-2H3/t8-,9+/m0/s1 |
| Inchi Key: |
NEBMUHXPHLFPGQ-DTWKUNHWSA-N |
| Cas No: |
40010-99-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
248.32 |
| Mass (g/mol) |
184.11 |
| Molar Refractivity |
72.96 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
122.00 @ 0.50 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000332 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
1.697 |
| iLOGP |
3.35 |
| XLOGP3 |
3.57 |
| WLOGP |
3.38 |
| MLOGP |
3.22 |
| ESOL Log S |
-3.41 |
| ESOL Solubility (mg/ml) |
0.096 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.00 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.30 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.783 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.545 |
| 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 |
