2-Butyl-4-methyl-1,3-dioxolane Nutty Fatty 74094-60-3 74094-60-3 Fatty Nutty Common Name :2-Butyl-4-methyl-1,3-dioxolane IUPAC Name :2-butyl-4-methyl-1,3-dioxolane Molecular Formula :C8H16O2 SMILES :CCCCC1OCC(O1)C Inchi :1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3 Inchi Key :WTZJUXYVLRJTMQ-UHFFFAOYSA-N Cas No :74094-60-3
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 40.63 Net Charge HBD HBA 2 Rt Bonds 3 Rings 1 TPSA 18.46 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 176.00 to 177.00 Vapor Pressure (mmHg@25.00 °C) 2.325 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 1.938 iLOGP 2.64 XLOGP3 2.09 WLOGP 1.94 MLOGP 1.31 ESOL Log S -1.85 ESOL Solubility (mg/ml) 2.02 ESOL Solubility (mol/l) 0.014 ESOL Class: esol_class Very soluble Ali Log S -2.11 Ali Solubility (mg/ml) 1.13 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -1.70 Silicos-IT Solubility (mg/ml) 2.91 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.70 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.693 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.187 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
