3-(5-Methyl-2-furyl)prop-2-enal
| Common Name: |
3-(5-Methyl-2-furyl)prop-2-enal |
| IUPAC Name: |
(E)-3-(5-methylfuran-2-yl)prop-2-enal |
| Molecular Formula: |
C12H19NO |
| SMILES: |
CC1=CC=C(O1)C=CC=O |
| Inchi: |
1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+ |
| Inchi Key: |
XYYLGSWUPMPWLD-NSCUHMNNSA-N |
| Cas No: |
5555-90-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
193.29 |
| Mass (g/mol) |
136.052 |
| Molar Refractivity |
59.74 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
29.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
101.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.085 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.58 |
| LogP |
1.8 |
| iLOGP |
2.53 |
| XLOGP3 |
2.58 |
| WLOGP |
2.50 |
| MLOGP |
2.15 |
| ESOL Log S |
-2.20 |
| ESOL Solubility (mg/ml) |
1.21 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.84 |
| Ali Solubility (mg/ml) |
0.28 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.27 |
| Silicos-IT Solubility (mg/ml) |
1.05 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.045 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.43 |
| 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 |
