Isopropyl 2-methylbutyrate Tropical Sweet Pineapple Oily Green Fruity Ether 66576-71-4 66576-71-4 Ether Fruity Green Oily Pineapple Sweet Tropical Common Name : Isopropyl 2-methylbutyrate IUPAC Name : propan-2-yl 2-methylbutanoate Molecular Formula : C10H18O3 SMILES : CCC(C)C(=O)OC(C)C Inchi : 1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3 Inchi Key : DIRDKDDFAMNBNY-UHFFFAOYSA-N Cas No : 66576-71-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 186.25 Mass (g/mol) 144.115 Molar Refractivity 51.67 Net Charge HBD HBA 3 Rt Bonds 7 Rings TPSA 43.37 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 140.00 to 144.00 @ 727.00 mm Hg Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.80 LogP 1.984 iLOGP 2.30 XLOGP3 1.39 WLOGP 1.94 MLOGP 1.59 ESOL Log S -1.41 ESOL Solubility (mg/ml) 7.27 ESOL Solubility (mol/l) 0.039 ESOL Class: esol_class Very soluble Ali Log S -1.90 Ali Solubility (mg/ml) 2.32 Ali Solubility (mol/l) 0.01 Ali Class Very soluble Silicos-IT LogSw -2.35 Silicos-IT Solubility (mg/ml) 0.84 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) -6.45 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.779 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.26 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