alpha-Methylbenzyl butyrate Tutty-Fruity Tropical Sweet Ripe Pulpy fruit Juicy Jasmine Fruity Floral Earthy/ Musty Earthy Bubblegum 3460-44-4 3460-44-4 Bubblegum Earthy Earthy/ Musty Floral Fruity Jasmine Juicy Pulpy fruit Ripe Sweet Tropical Tutty-Fruity Common Name :alpha-Methylbenzyl butyrate IUPAC Name :1-phenylethyl butanoate Molecular Formula :C12H16O2 SMILES :CCCC(=O)OC(C)C1=CC=CC=C1 Inchi :1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 Inchi Key :GGKADXREVJTZMF-UHFFFAOYSA-N Cas No :3460-44-4
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 56.73 Net Charge HBD HBA 2 Rt Bonds 5 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 83.00 to 84.00 @ 3.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.024 Vapor Density (Air =1) Fraction Csp3 0.42 LogP 3.091 iLOGP 2.67 XLOGP3 2.84 WLOGP 2.77 MLOGP 2.86 ESOL Log S -2.81 ESOL Solubility (mg/ml) 0.299 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.05 Ali Solubility (mg/ml) 0.17 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.72 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) -5.46 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.705 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.623 Carcinogenicity (Binary) 1 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
