4-Hydroxy-5-methylfuran-3(2H)-one Sweet Sugar Cotton candy Caramel Burnt Bready 19322-27-1 19322-27-1 Bready Burnt Caramel Cotton candy Sugar Sweet Common Name :4-Hydroxy-5-methylfuran-3(2H)-one IUPAC Name :4-hydroxy-5-methylfuran-3-one Molecular Formula :C11H18O SMILES :CC1=C(C(=O)CO1)O Inchi :1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 Inchi Key :DLVYTANECMRFGX-UHFFFAOYSA-N Cas No :19322-27-1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 166.26 Mass (g/mol) 114.032 Molar Refractivity 52.60 Net Charge HBD HBA 1 Rt Bonds 4 Rings 1 TPSA 17.07 Hetero Atoms 3 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) 126.00 to 133.00 Boiling Point (°C@760.00mm Hg) 215.00 to 217.00 Vapor Pressure (mmHg@25.00 °C) 0.027 Vapor Density (Air =1) Fraction Csp3 0.73 LogP 0.375 iLOGP 2.72 XLOGP3 3.25 WLOGP 3.25 MLOGP 2.49 ESOL Log S -2.65 ESOL Solubility (mg/ml) 0.369 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.28 Ali Solubility (mg/ml) 0.09 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.19 Silicos-IT Solubility (mg/ml) 0.11 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) -5.01 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.531 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 2.563 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
