2-Methyl-3(2-furyl)acrolein
| Common Name: |
2-Methyl-3(2-furyl)acrolein |
| IUPAC Name: |
(Z)-3-(furan-2-yl)-2-methylprop-2-enal |
| Molecular Formula: |
C8H8O2 |
| SMILES: |
CC(=CC1=CC=CO1)C=O |
| Inchi: |
1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5- |
| Inchi Key: |
ZNBXZUKDRRRQJK-ALCCZGGFSA-N |
| Cas No: |
874-66-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.15 |
| Mass (g/mol) |
136.052 |
| Molar Refractivity |
38.61 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
30.21 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
110.00 @ 2.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.113 |
| Vapor Density (Air =1) |
4.6 |
| Fraction Csp3 |
0.12 |
| LogP |
1.882 |
| iLOGP |
1.68 |
| XLOGP3 |
1.59 |
| WLOGP |
1.77 |
| MLOGP |
0.42 |
| ESOL Log S |
-1.92 |
| ESOL Solubility (mg/ml) |
1.62 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.84 |
| Ali Solubility (mg/ml) |
1.99 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.00 |
| Silicos-IT Solubility (mg/ml) |
1.35 |
| 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) |
-6.00 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.607 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.782 |
| 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 |
