1,4-Dioxacycloheptadecane-5,17-dione Woody Vanilla Sweet Spices Powdery Oily Musty/Moldy Musty Musk Floral Fatty/ Oily Fatty Earthy/ Musty Ambrette 105-95-3 105-95-3 Ambrette Earthy/ Musty Fatty Fatty/ Oily Floral Musk Musty Musty/Moldy Oily Powdery Spices Sweet Vanilla Woody OR2J2 105-95-3 105-95-3 OR2J2 Strength :medium Evidences :25977809
Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.
Common Name :1,4-Dioxacycloheptadecane-5,17-dione IUPAC Name :1,4-dioxacycloheptadecane-5,17-dione Molecular Formula :C15H26O4 SMILES :C1CCCCCC(=O)OCCOC(=O)CCCCC1 Inchi :1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 Inchi Key :XRHCAGNSDHCHFJ-UHFFFAOYSA-N Cas No :105-95-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 270.36 Mass (g/mol) 270.183 Molar Refractivity 74.67 Net Charge HBD HBA 4 Rt Bonds 0 Rings 1 TPSA 52.60 Hetero Atoms 4 Heavy Atoms 19 Aromatic Heavy Atoms 0 Melting Point (°C) 0-7 Boiling Point (°C@760.00mm Hg) 330.00 to 331.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.87 LogP 3.378 iLOGP 3.00 XLOGP3 4.15 WLOGP 3.38 MLOGP 2.53 ESOL Log S -4.13 ESOL Solubility (mg/ml) 0.02 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -4.96 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.32 Silicos-IT Solubility (mg/ml) 0.13 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) -5.00 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.749 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.514 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
