Dimethylbenzylcarbinyl acetate Sweet Rose Powdery Pear Jasmine Green Fruity Floral Berry 151-05-3 151-05-3 Berry Floral Fruity Green Jasmine Pear Powdery Rose Sweet Common Name :Dimethylbenzylcarbinyl acetate IUPAC Name :(2-methyl-1-phenylpropan-2-yl) acetate Molecular Formula :C12H16O2 SMILES :CC(=O)OC(C)(C)CC1=CC=CC=C1 Inchi :1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 Inchi Key :FLUWAIIVLCVEKF-UHFFFAOYSA-N Cas No :151-05-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 192.25 Mass (g/mol) 192.115 Molar Refractivity 56.77 Net Charge HBD HBA 2 Rt Bonds 4 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) 29.50 to 31.00 Boiling Point (°C@760.00mm Hg) 250 Vapor Pressure (mmHg@25.00 °C) 0.05 Vapor Density (Air =1) Fraction Csp3 0.42 LogP 2.571 iLOGP 2.66 XLOGP3 2.69 WLOGP 2.57 MLOGP 2.86 ESOL Log S -2.78 ESOL Solubility (mg/ml) 0.319 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -2.89 Ali Solubility (mg/ml) 0.25 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.70 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) -5.56 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.926 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.092 Carcinogenicity (Binary) 1 Carcinogenicity (Trinary) Warning Eye Irritation 0 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
