2-Methoxy-3,5-dimethylcyclopent-2-en-1-one Maple Caramel 69898-48-2 69898-48-2 Caramel Maple Common Name :2-Methoxy-3,5-dimethylcyclopent-2-en-1-one IUPAC Name :2-methoxy-3,5-dimethylcyclopent-2-en-1-one Molecular Formula :C8H12O2 SMILES :CC1CC(=C(C1=O)OC)C Inchi :1S/C8H12O2/c1-5-4-6(2)8(10-3)7(5)9/h5H,4H2,1-3H3 Inchi Key :IMXXGEZPPYRXAP-UHFFFAOYSA-N Cas No :69898-48-2
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 140.18 Mass (g/mol) 140.084 Molar Refractivity 39.27 Net Charge HBD HBA 2 Rt Bonds 1 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 228.30 Vapor Pressure (mmHg@25.00 °C) 0.1 Vapor Density (Air =1) Fraction Csp3 0.62 LogP 1.516 iLOGP 2.03 XLOGP3 1.21 WLOGP 1.52 MLOGP 0.65 ESOL Log S -1.41 ESOL Solubility (mg/ml) 5.51 ESOL Solubility (mol/l) 0.039 ESOL Class: esol_class Very soluble Ali Log S -1.36 Ali Solubility (mg/ml) 6.13 Ali Solubility (mol/l) 0.04 Ali Class Very soluble Silicos-IT LogSw -1.77 Silicos-IT Solubility (mg/ml) 2.38 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.30 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.703 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.942 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
