Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester Muguet Lily Green Floral 873888-84-7 873888-84-7 Floral Green Lily Muguet Common Name :Benzoic acid, 2-hydroxy-, (3Z)-1-methyl-3-hexen-1-yl ester IUPAC Name :[(Z)-hept-4-en-2-yl] 2-hydroxybenzoate Molecular Formula :C14H18O3 SMILES :CCC=CCC(C)OC(=O)C1=CC=CC=C1O Inchi :1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4- Inchi Key :AWFJMMINHWORIB-PLNGDYQASA-N Cas No :873888-84-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 234.29 Mass (g/mol) 234.126 Molar Refractivity 68.11 Net Charge HBD 1 HBA 3 Rt Bonds 6 Rings 1 TPSA 46.53 Hetero Atoms 3 Heavy Atoms 17 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 324.94 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.36 LogP 3.294 iLOGP 3.28 XLOGP3 4.75 WLOGP 3.29 MLOGP 2.96 ESOL Log S -4.15 ESOL Solubility (mg/ml) 0.017 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -5.46 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.24 Silicos-IT Solubility (mg/ml) 0.14 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) -4.36 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.1 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.201 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 1 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
