2-[(1h-Benzimidazol-2-ylmethyl)sulfanyl]-n-(naphthalen-2-yl)acetamide
| Common Name: |
2-[(1h-Benzimidazol-2-ylmethyl)sulfanyl]-n-(naphthalen-2-yl)acetamide |
| IUPAC Name: |
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-naphthalen-2-ylacetamide |
| Molecular Formula: |
C16H26O2 |
| SMILES: |
C1=CC=C2C=C(C=CC2=C1)NC(=O)CSCC3=NC4=CC=CC=C4N |
| Inchi: |
1S/C20H17N3OS/c24-20(21-16-10-9-14-5-1-2-6-15(14)11-16)13-25-12-19-22-17-7-3-4-8-18(17)23-19/h1-11H,12-13H2,(H,21,24)(H,22,23) |
| Inchi Key: |
UCPAPCWOXXMNFC-UHFFFAOYSA-N |
| Cas No: |
5925-75-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
250.38 |
| Mass (g/mol) |
347.109 |
| Molar Refractivity |
73.49 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
120.00 |
| Vapor Pressure (mmHg@25.00 °C) |
18.25 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
1.286 |
| iLOGP |
2.80 |
| XLOGP3 |
4.32 |
| WLOGP |
3.93 |
| MLOGP |
3.80 |
| ESOL Log S |
-4.11 |
| ESOL Solubility (mg/ml) |
0.019 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.59 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.90 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| 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) |
-4.76 |
| Bioavailability Score |
0.55 |
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
