Naphthalen-2-yl 2-aminobenzoate
| Common Name: |
Naphthalen-2-yl 2-aminobenzoate |
| IUPAC Name: |
naphthalen-2-yl 2-aminobenzoate |
| Molecular Formula: |
C17H13NO2 |
| SMILES: |
C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N |
| Inchi: |
1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2 |
| Inchi Key: |
YJFCKXVXEKHSEC-UHFFFAOYSA-N |
| Cas No: |
63449-68-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
263.29 |
| Mass (g/mol) |
263.095 |
| Molar Refractivity |
79.75 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
52.32 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
16 |
| Melting Point (°C) |
118 |
| Boiling Point (°C@760.00mm Hg) |
340.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.641 |
| iLOGP |
2.34 |
| XLOGP3 |
4.45 |
| WLOGP |
3.65 |
| MLOGP |
3.63 |
| ESOL Log S |
-4.67 |
| ESOL Solubility (mg/ml) |
0.006 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.27 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.92 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.75 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.023 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.82 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| 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 |
0 |
| OCT2 inhibitor |
0 |
