5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane Fruity Fatty 896447-14-6 896447-14-6 Fatty Fruity Common Name :5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane IUPAC Name :2-(2-methylpropyl)-1,3-dioxan-5-ol Molecular Formula :C8H16O3 SMILES :CC(C)CC1OCC(CO1)O Inchi :1S/C8H16O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6-9H,3-5H2,1-2H3 Inchi Key :YAJAFGMDEQQNPX-UHFFFAOYSA-N Cas No :896447-14-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 160.21 Mass (g/mol) 160.11 Molar Refractivity 41.79 Net Charge HBD 1 HBA 3 Rt Bonds 2 Rings 1 TPSA 38.69 Hetero Atoms 3 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 238.00 to 239.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 1.00 LogP 0.766 iLOGP 1.96 XLOGP3 0.94 WLOGP 0.77 MLOGP 0.43 ESOL Log S -1.29 ESOL Solubility (mg/ml) 8.15 ESOL Solubility (mol/l) 0.051 ESOL Class: esol_class Very soluble Ali Log S -1.34 Ali Solubility (mg/ml) 7.34 Ali Solubility (mol/l) 0.05 Ali Class Very soluble Silicos-IT LogSw -0.65 Silicos-IT Solubility (mg/ml) 35.9 Silicos-IT Solubility (mol/l) 0.22 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.61 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.582 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 1.796 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
