2-Methylbutyl isobutyrate Tropical Fruity Ether Banana 2445-69-4 2445-69-4 Banana Ether Fruity Tropical Common Name :2-Methylbutyl isobutyrate IUPAC Name :2-methylbutyl 2-methylpropanoate Molecular Formula :C9H18O2 SMILES :CCC(C)COC(=O)C(C)C Inchi :1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 Inchi Key :DUAXUBMIVRZGCO-UHFFFAOYSA-N Cas No :2445-69-4
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 158.24 Mass (g/mol) 158.131 Molar Refractivity 46.66 Net Charge HBD HBA 2 Rt Bonds 5 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 168.00 to 170.00 Vapor Pressure (mmHg@25.00 °C) 1.895 Vapor Density (Air =1) Fraction Csp3 0.89 LogP 2.232 iLOGP 2.77 XLOGP3 2.85 WLOGP 2.23 MLOGP 2.28 ESOL Log S -2.29 ESOL Solubility (mg/ml) 0.818 ESOL Solubility (mol/l) 0.005 ESOL Class: esol_class Soluble Ali Log S -3.06 Ali Solubility (mg/ml) 0.14 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.01 Silicos-IT Solubility (mg/ml) 1.54 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.24 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.732 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.863 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
