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 |
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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 |
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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 |
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