[1,1'-Biphenyl]-4,4'-dicarboxylic acid Woody Sandalwood 84787-70-2 84787-70-2 Sandalwood Woody Common Name :[1,1'-Biphenyl]-4,4'-dicarboxylic acid IUPAC Name :4-(4-carboxyphenyl)benzoic acid Molecular Formula :C14H10O4 SMILES :C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O Inchi :1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18) Inchi Key :NEQFBGHQPUXOFH-UHFFFAOYSA-N Cas No :84787-70-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 242.23 Mass (g/mol) 242.058 Molar Refractivity 65.80 Net Charge -2 HBD 2 HBA 4 Rt Bonds 3 Rings 2 TPSA 74.60 Hetero Atoms 4 Heavy Atoms 18 Aromatic Heavy Atoms 12 Melting Point (°C) Boiling Point (°C@760.00mm Hg) Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.00 LogP 2.75 iLOGP 1.53 XLOGP3 3.28 WLOGP 2.75 MLOGP 2.68 ESOL Log S -3.70 ESOL Solubility (mg/ml) 0.048 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.52 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.67 Silicos-IT Solubility (mg/ml) 0.05 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) -5.45 Bioavailability Score 0.85 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.733 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 0.84 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
