2-Hexyl-4-methyl-1,3-dioxane Rose Geranium Floral 3080-69-1 3080-69-1 Floral Geranium Rose Common Name :2-Hexyl-4-methyl-1,3-dioxane IUPAC Name :2-hexyl-4-methyl-1,3-dioxane Molecular Formula :C11H22O2 SMILES :CCCCCCC1OCCC(O1)C Inchi :1S/C11H22O2/c1-3-4-5-6-7-11-12-9-8-10(2)13-11/h10-11H,3-9H2,1-2H3 Inchi Key :WHAXQUXICKDLJD-UHFFFAOYSA-N Cas No :3080-69-1
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 55.05 Net Charge HBD HBA 2 Rt Bonds 5 Rings 1 TPSA 18.46 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 224.00 to 225.00 Vapor Pressure (mmHg@25.00 °C) 0.138 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 3.108 iLOGP 3.21 XLOGP3 3.53 WLOGP 3.11 MLOGP 2.22 ESOL Log S -2.89 ESOL Solubility (mg/ml) 0.241 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.60 Ali Solubility (mg/ml) 0.05 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.81 Silicos-IT Solubility (mg/ml) 0.29 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) -4.93 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.876 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.86 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
