2-(Benzoylamino)benzoic acid
| Common Name: |
2-(Benzoylamino)benzoic acid |
| IUPAC Name: |
2-benzamidobenzoic acid |
| Molecular Formula: |
C14H11NO3 |
| SMILES: |
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)O |
| Inchi: |
1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) |
| Inchi Key: |
WXVLIIDDWFGYCV-UHFFFAOYSA-N |
| Cas No: |
579-93-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
241.24 |
| Mass (g/mol) |
241.074 |
| Molar Refractivity |
67.62 |
| Net Charge |
-1 |
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
66.40 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
183.00 |
| Boiling Point (°C@760.00mm Hg) |
341.00 to 342.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
2.637 |
| iLOGP |
1.83 |
| XLOGP3 |
3.54 |
| WLOGP |
2.45 |
| MLOGP |
2.55 |
| ESOL Log S |
-3.80 |
| ESOL Solubility (mg/ml) |
0.039 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.62 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.29 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.26 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.984 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.536 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
