N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
| Common Name: |
N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide |
| IUPAC Name: |
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide |
| Molecular Formula: |
C10H16O |
| SMILES: |
COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC |
| Inchi: |
1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23) |
| Inchi Key: |
OZNUPWACHHUIKC-UHFFFAOYSA-N |
| Cas No: |
69444-90-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.23 |
| Mass (g/mol) |
371.173 |
| Molar Refractivity |
45.64 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
6 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
127.90 |
| Boiling Point (°C@760.00mm Hg) |
586.00 to 587.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.90 |
| LogP |
3.093 |
| iLOGP |
2.21 |
| XLOGP3 |
3.52 |
| WLOGP |
2.40 |
| MLOGP |
2.30 |
| ESOL Log S |
-3.00 |
| ESOL Solubility (mg/ml) |
0.152 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.56 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.60 |
| Silicos-IT Solubility (mg/ml) |
0.38 |
| 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) |
-4.73 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.783 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.495 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
1 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
