4-Hydroxy-3-methoxycinnamaldehyde
| Common Name: |
4-Hydroxy-3-methoxycinnamaldehyde |
| IUPAC Name: |
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal |
| Molecular Formula: |
C15H24O |
| SMILES: |
COC1=C(C=CC(=C1)C=CC=O)O |
| Inchi: |
1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ |
| Inchi Key: |
DKZBBWMURDFHNE-NSCUHMNNSA-N |
| Cas No: |
458-36-6 |
| Alcohols |
| Aldehydes |
| Ethers |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.35 |
| Mass (g/mol) |
178.063 |
| Molar Refractivity |
73.00 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
82.00 |
| Boiling Point (°C@760.00mm Hg) |
330.00 to 332.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.53 |
| LogP |
1.613 |
| iLOGP |
3.43 |
| XLOGP3 |
4.89 |
| WLOGP |
4.60 |
| MLOGP |
3.76 |
| ESOL Log S |
-3.82 |
| ESOL Solubility (mg/ml) |
0.033 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.98 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.27 |
| Silicos-IT Solubility (mg/ml) |
0.12 |
| 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) |
-4.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.151 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.744 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
1 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
