1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole
| Common Name: |
1-(2-(4-Morpholinyl)ethyl)-3-(1-naphthoyl) indole |
| IUPAC Name: |
[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmethanone |
| Molecular Formula: |
C25H24N2O2 |
| SMILES: |
C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54 |
| Inchi: |
1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2 |
| Inchi Key: |
SZWYXJHTNGJPKU-UHFFFAOYSA-N |
| Cas No: |
103610-04-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
384.47 |
| Mass (g/mol) |
384.184 |
| Molar Refractivity |
120.40 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
5 |
| TPSA |
34.47 |
| Hetero Atoms |
4 |
| Heavy Atoms |
29 |
| Aromatic Heavy Atoms |
19 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
1.2X10-11 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.24 |
| LogP |
4.358 |
| iLOGP |
3.76 |
| XLOGP3 |
4.19 |
| WLOGP |
3.98 |
| MLOGP |
2.66 |
| ESOL Log S |
-5.02 |
| ESOL Solubility (mg/ml) |
0.004 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.62 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-7.53 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-5.67 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.941 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.336 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
1 |
