2-(Benzoylamino)benzoic acid Fruity 579-93-1 579-93-1 Fruity 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
