Dimethylbenzyl carbinyl crotonate Warm Spices Herbal Fruity 93762-34-6 93762-34-6 Fruity Herbal Spices Warm Common Name :Dimethylbenzyl carbinyl crotonate IUPAC Name :(2-methyl-1-phenylpropan-2-yl) (E)-but-2-enoate Molecular Formula :C13H24O2 SMILES :CC=CC(=O)OC(C)(C)CC1=CC=CC=C1 Inchi :1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+ Inchi Key :OKLPIYCKVVLHCP-XBXARRHUSA-N Cas No :93762-34-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 212.33 Mass (g/mol) 218.131 Molar Refractivity 63.52 Net Charge HBD HBA 2 Rt Bonds 3 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 311.00 to 312.00 Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) Fraction Csp3 0.92 LogP 3.127 iLOGP 2.83 XLOGP3 3.80 WLOGP 3.40 MLOGP 3.03 ESOL Log S -3.35 ESOL Solubility (mg/ml) 0.094 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.05 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.54 Silicos-IT Solubility (mg/ml) 0.62 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) -4.90 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.055 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.164 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning 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
