3-Hydroxy-4,5-dimethylfuran-2(5H)-one Winey Tobacco Sweet Tobacco Sweet Sugar Spices Seedy Nutty Meaty Maple Green Earthy/ Musty Earthy Cotton candy Coffee Celery Caramel Burnt Brown sugar 28664-35-9 28664-35-9 Brown sugar Burnt Caramel Celery Coffee Cotton candy Earthy Earthy/ Musty Green Maple Meaty Nutty Seedy Spices Sugar Sweet Sweet Tobacco Tobacco Winey OR10A6 28664-35-9 28664-35-9 OR10A6 Strength :very high 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 :3-Hydroxy-4,5-dimethylfuran-2(5H)-one IUPAC Name :4-hydroxy-2,3-dimethyl-2H-furan-5-one Molecular Formula :C6H8O3 SMILES :CC1C(=C(C(=O)O1)O)C Inchi :1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 Inchi Key :UNYNVICDCJHOPO-UHFFFAOYSA-N Cas No :28664-35-9
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 128.13 Mass (g/mol) 128.047 Molar Refractivity 31.22 Net Charge HBD 1 HBA 3 Rt Bonds 0 Rings 1 TPSA 46.53 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) 25.00 to 29.00 Boiling Point (°C@760.00mm Hg) 81.00 @ 6.00 mm Hg Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.50 LogP 0.764 iLOGP 1.34 XLOGP3 0.39 WLOGP 0.76 MLOGP -0.11 ESOL Log S -0.88 ESOL Solubility (mg/ml) 16.9 ESOL Solubility (mol/l) 0.132 ESOL Class: esol_class Very soluble Ali Log S -0.93 Ali Solubility (mg/ml) 14.9 Ali Solubility (mol/l) 0.12 Ali Class Very soluble Silicos-IT LogSw -0.52 Silicos-IT Solubility (mg/ml) 38.9 Silicos-IT Solubility (mol/l) 0.3 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.80 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.414 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.793 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
