2-Buten-1-one, 1-(2,4,4-trimethyl-2-cyclohexen-1-yl)- Rose Plum Floral 39872-57-6 39872-57-6 Floral Plum Rose Common Name :2-Buten-1-one, 1-(2,4,4-trimethyl-2-cyclohexen-1-yl)- IUPAC Name :1-(2,4,4-trimethylcyclohex-2-en-1-yl)but-2-en-1-one Molecular Formula :C13H20O SMILES :CC=CC(=O)C1CCC(C=C1C)(C)C Inchi :1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-6,9,11H,7-8H2,1-4H3 Inchi Key :NELDPSDYTZADSA-UHFFFAOYSA-N Cas No :39872-57-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 192.30 Mass (g/mol) 192.151 Molar Refractivity 61.48 Net Charge HBD HBA 1 Rt Bonds 2 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 266.00 to 267.00 Vapor Pressure (mmHg@25.00 °C) 0.008 Vapor Density (Air =1) 6.7 Fraction Csp3 0.62 LogP 3.514 iLOGP 2.86 XLOGP3 3.29 WLOGP 3.51 MLOGP 2.94 ESOL Log S -2.97 ESOL Solubility (mg/ml) 0.205 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.32 Ali Solubility (mg/ml) 0.09 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.65 Silicos-IT Solubility (mg/ml) 0.43 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) -5.14 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.958 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.871 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 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 0 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
