2-Furfurylidenebutyraldehyde
| Common Name: |
2-Furfurylidenebutyraldehyde |
| IUPAC Name: |
(2E)-2-(furan-2-ylmethylidene)butanal |
| Molecular Formula: |
C9H10O2 |
| SMILES: |
CCC(=CC1=CC=CO1)C=O |
| Inchi: |
1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+ |
| Inchi Key: |
UCPFCQBLYDXPTR-SOFGYWHQSA-N |
| Cas No: |
770-27-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
150.17 |
| Mass (g/mol) |
150.068 |
| Molar Refractivity |
43.42 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
30.21 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
240.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.044 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.22 |
| LogP |
2.272 |
| iLOGP |
2.02 |
| XLOGP3 |
2.02 |
| WLOGP |
2.16 |
| MLOGP |
0.73 |
| ESOL Log S |
-2.18 |
| ESOL Solubility (mg/ml) |
0.988 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.28 |
| Ali Solubility (mg/ml) |
0.79 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.42 |
| Silicos-IT Solubility (mg/ml) |
0.57 |
| 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) |
-5.78 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.635 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.999 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
