2'-Hydroxy-5'-methylacetophenone Sweet Herbal Floral 1450-72-2 1450-72-2 Floral Herbal Sweet Common Name :2'-Hydroxy-5'-methylacetophenone IUPAC Name :1-(2-hydroxy-5-methylphenyl)ethanone Molecular Formula :C9H10O2 SMILES :CC1=CC(=C(C=C1)O)C(=O)C Inchi :1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 Inchi Key :YNPDFBFVMJNGKZ-UHFFFAOYSA-N Cas No :1450-72-2
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 150.17 Mass (g/mol) 150.068 Molar Refractivity 43.63 Net Charge HBD 1 HBA 2 Rt Bonds 1 Rings 1 TPSA 37.30 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 6 Melting Point (°C) 50 Boiling Point (°C@760.00mm Hg) 210 Vapor Pressure (mmHg@25.00 °C) 0.021 Vapor Density (Air =1) Fraction Csp3 0.22 LogP 1.903 iLOGP 1.96 XLOGP3 2.28 WLOGP 1.90 MLOGP 1.44 ESOL Log S -2.55 ESOL Solubility (mg/ml) 0.428 ESOL Solubility (mol/l) 0.003 ESOL Class: esol_class Soluble Ali Log S -2.70 Ali Solubility (mg/ml) 0.3 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.53 Silicos-IT Solubility (mg/ml) 0.45 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) -5.60 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.781 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.18 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 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
