1,3-Dimethylbutyl acetate Sweet Fruity Banana 108-84-9 108-84-9 Banana Fruity Sweet Common Name :1,3-Dimethylbutyl acetate IUPAC Name :4-methylpentan-2-yl acetate Molecular Formula :C8H16O2 SMILES :CC(C)CC(C)OC(=O)C Inchi :1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3 Inchi Key :CPIVYSAVIPTCCX-UHFFFAOYSA-N Cas No :108-84-9
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 144.21 Mass (g/mol) 144.115 Molar Refractivity 41.85 Net Charge HBD HBA 2 Rt Bonds 4 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) -64 Boiling Point (°C@760.00mm Hg) 147.00 to 148.00 Vapor Pressure (mmHg@25.00 °C) 5.102 Vapor Density (Air =1) Fraction Csp3 0.88 LogP 1.984 iLOGP 2.54 XLOGP3 2.24 WLOGP 1.98 MLOGP 1.96 ESOL Log S -1.88 ESOL Solubility (mg/ml) 1.9 ESOL Solubility (mol/l) 0.013 ESOL Class: esol_class Very soluble Ali Log S -2.43 Ali Solubility (mg/ml) 0.54 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.60 Silicos-IT Solubility (mg/ml) 3.66 Silicos-IT Solubility (mol/l) 0.03 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.59 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.56 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.482 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
