2,6,6-Trimethylcyclohex-2-ene-1,4-dione Woody Tobacco Tea Sweet Tobacco Sweet Musty/Moldy Musty Lemon Leafy Earthy/ Musty Citrus Brown 1125-21-9 1125-21-9 Brown Citrus Earthy/ Musty Leafy Lemon Musty Musty/Moldy Sweet Sweet Tobacco Tea Tobacco Woody Common Name : 2,6,6-Trimethylcyclohex-2-ene-1,4-dione IUPAC Name : 2,6,6-trimethylcyclohex-2-ene-1,4-dione Molecular Formula : C9H12O2 SMILES : CC1=CC(=O)CC(C1=O)(C)C Inchi : 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 Inchi Key : AYJXHIDNNLJQDT-UHFFFAOYSA-N Cas No : 1125-21-9
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 152.19 Mass (g/mol) 152.084 Molar Refractivity 42.93 Net Charge HBD HBA 2 Rt Bonds 0 Rings 1 TPSA 34.14 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) 23.00 to 28.00 Boiling Point (°C@760.00mm Hg) 222 Vapor Pressure (mmHg@25.00 °C) 0.158 Vapor Density (Air =1) Fraction Csp3 0.56 LogP 1.501 iLOGP 1.73 XLOGP3 1.00 WLOGP 1.50 MLOGP 0.87 ESOL Log S -1.41 ESOL Solubility (mg/ml) 5.87 ESOL Solubility (mol/l) 0.039 ESOL Class: esol_class Very soluble Ali Log S -1.31 Ali Solubility (mg/ml) 7.53 Ali Solubility (mol/l) 0.05 Ali Class Very soluble Silicos-IT LogSw -2.21 Silicos-IT Solubility (mg/ml) 0.94 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.52 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.644 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.392 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Warning 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