1-Butyl-3-(1-naphthoyl)indole
| Common Name: |
1-Butyl-3-(1-naphthoyl)indole |
| IUPAC Name: |
(1-butylindol-3-yl)-naphthalen-1-ylmethanone |
| Molecular Formula: |
C23H21NO |
| SMILES: |
CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43 |
| Inchi: |
1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3 |
| Inchi Key: |
VCHHHSMPMLNVGS-UHFFFAOYSA-N |
| Cas No: |
208987-48-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
327.42 |
| Mass (g/mol) |
327.162 |
| Molar Refractivity |
105.00 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
4 |
| TPSA |
22.00 |
| Hetero Atoms |
2 |
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
19 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
9.86X10-10 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.17 |
| LogP |
5.826 |
| iLOGP |
3.55 |
| XLOGP3 |
5.78 |
| WLOGP |
5.83 |
| MLOGP |
3.98 |
| ESOL Log S |
-5.74 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.01 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-8.18 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.19 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.918 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.101 |
| 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 |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
1 |
