Ar-Isopropylphenylacetaldehyde Woody Privet Green Foliage Cortex 1335-44-0 1335-44-0 Cortex Foliage Green Privet Woody Common Name :Ar-Isopropylphenylacetaldehyde IUPAC Name :2-(3-propan-2-ylphenyl)acetaldehyde Molecular Formula :C11H14O SMILES :CC(C)C1=CC=CC(=C1)CC=O Inchi :1S/C11H14O/c1-9(2)11-5-3-4-10(8-11)6-7-12/h3-5,7-9H,6H2,1-2H3 Inchi Key :PLBFBQRBPDVZMR-UHFFFAOYSA-N Cas No :1335-44-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 162.23 Mass (g/mol) 162.104 Molar Refractivity 50.99 Net Charge HBD HBA 1 Rt Bonds 3 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 12 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 241.00 to 242.00 Vapor Pressure (mmHg@25.00 °C) 0.035 Vapor Density (Air =1) Fraction Csp3 0.36 LogP 2.551 iLOGP 2.18 XLOGP3 2.45 WLOGP 2.55 MLOGP 2.69 ESOL Log S -2.56 ESOL Solubility (mg/ml) 0.445 ESOL Solubility (mol/l) 0.003 ESOL Class: esol_class Soluble Ali Log S -2.45 Ali Solubility (mg/ml) 0.57 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.56 Silicos-IT Solubility (mg/ml) 0.04 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) -5.55 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.806 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.767 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
