4-Methyl-2-pentyl-1,3-dioxolane Waxy Vegetable Sweet Rue Pineapple Petroleum Licorice Green Fruity Clean 1599-49-1 1599-49-1 Clean Fruity Green Licorice Petroleum Pineapple Rue Sweet Vegetable Waxy Common Name :4-Methyl-2-pentyl-1,3-dioxolane IUPAC Name :4-methyl-2-pentyl-1,3-dioxolane Molecular Formula :C9H18O2 SMILES :CCCCCC1OCC(O1)C Inchi :1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3 Inchi Key :GWMSIWCZZKMUQM-UHFFFAOYSA-N Cas No :1599-49-1
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 45.43 Net Charge HBD HBA 2 Rt Bonds 4 Rings 1 TPSA 18.46 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 182.00 to 184.00 Vapor Pressure (mmHg@25.00 °C) 0.913 Vapor Density (Air =1) >1 Fraction Csp3 1.00 LogP 2.328 iLOGP 2.80 XLOGP3 2.64 WLOGP 2.33 MLOGP 1.62 ESOL Log S -2.22 ESOL Solubility (mg/ml) 0.953 ESOL Solubility (mol/l) 0.006 ESOL Class: esol_class Soluble Ali Log S -2.68 Ali Solubility (mg/ml) 0.33 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.11 Silicos-IT Solubility (mg/ml) 1.23 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) -5.39 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.729 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.352 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
