2-Pentyl 2-methylpentanoate Pear Fruity 90397-36-7 90397-36-7 Fruity Pear Common Name :2-Pentyl 2-methylpentanoate IUPAC Name :pentan-2-yl 2-methylpentanoate Molecular Formula :C11H22O2 SMILES :CCCC(C)C(=O)OC(C)CCC Inchi :1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3 Inchi Key :CFWDCGXDJBSHMZ-UHFFFAOYSA-N Cas No :90397-36-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 186.29 Mass (g/mol) 186.162 Molar Refractivity 56.28 Net Charge HBD HBA 2 Rt Bonds 7 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 76.00 to 77.00 @ 10.00 mm Hg Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.91 LogP 3.154 iLOGP 2.98 XLOGP3 3.74 WLOGP 3.15 MLOGP 2.87 ESOL Log S -2.89 ESOL Solubility (mg/ml) 0.24 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.98 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.83 Silicos-IT Solubility (mg/ml) 0.27 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) -4.78 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.946 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.843 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
