1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester Woody Tropical Sweet Plum Pear Green Fruity Berry Apple 6413-10--1 6413-10--1 Apple Berry Fruity Green Pear Plum Sweet Tropical Woody OR5AC2 OR2T34 OR2M4 6413-10--1 6413-10--1 OR2M4 OR2T34 OR5AC2 Strength :medium Evidences :25784876
Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.
Common Name :1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester IUPAC Name :ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate Molecular Formula :C8H14O4 SMILES :CCOC(=O)CC1(OCCO1)C Inchi :1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3 Inchi Key :XWEOGMYZFCHQNT-UHFFFAOYSA-N Cas No :6413-10--1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 174.19 Mass (g/mol) 174.089 Molar Refractivity 41.95 Net Charge HBD HBA 4 Rt Bonds 4 Rings 1 TPSA 44.76 Hetero Atoms 4 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 125.00 to 126.00 Vapor Pressure (mmHg@25.00 °C) 0.219 Vapor Density (Air =1) Fraction Csp3 0.88 LogP 0.703 iLOGP 2.39 XLOGP3 0.24 WLOGP 0.70 MLOGP 0.24 ESOL Log S -0.81 ESOL Solubility (mg/ml) 27.2 ESOL Solubility (mol/l) 0.156 ESOL Class: esol_class Very soluble Ali Log S -0.74 Ali Solubility (mg/ml) 31.7 Ali Solubility (mol/l) 0.18 Ali Class Very soluble Silicos-IT LogSw -1.45 Silicos-IT Solubility (mg/ml) 6.19 Silicos-IT Solubility (mol/l) 0.04 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -7.19 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.721 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.068 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
