Diethylene glycol monoethyl ether Ether 111-90-0 111-90-0 Ether Common Name :Diethylene glycol monoethyl ether IUPAC Name :2-(2-ethoxyethoxy)ethanol Molecular Formula :C6H14O3 SMILES :CCOCCOCCO Inchi :1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3 Inchi Key :XXJWXESWEXIICW-UHFFFAOYSA-N Cas No :111-90-0
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 134.17 Mass (g/mol) 134.094 Molar Refractivity 34.29 Net Charge HBD 1 HBA 3 Rt Bonds 6 Rings TPSA 38.69 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) 76 Boiling Point (°C@760.00mm Hg) 96.00 to 202.00 Vapor Pressure (mmHg@25.00 °C) 0.126 Vapor Density (Air =1) 4.63 Fraction Csp3 1.00 LogP 0.032 iLOGP 2.21 XLOGP3 -0.54 WLOGP 0.03 MLOGP -0.27 ESOL Log S 0.06 ESOL Solubility (mg/ml) 156 ESOL Solubility (mol/l) 1.16 ESOL Class: esol_class Highly soluble Ali Log S 0.20 Ali Solubility (mg/ml) 211 Ali Solubility (mol/l) 1.57 Ali Class Highly soluble Silicos-IT LogSw -1.16 Silicos-IT Solubility (mg/ml) 9.2 Silicos-IT Solubility (mol/l) 0.07 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -7.50 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.527 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.742 Carcinogenicity (Binary) 1 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
