1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone Roasted Caramel Bready 27300-27-2 27300-27-2 Bready Caramel Roasted Common Name :1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone IUPAC Name :1-(2,3,4,5-tetrahydropyridin-6-yl)ethanone Molecular Formula :C6H8N2O SMILES :CC(=O)C1=NCCCC1 Inchi :1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3 Inchi Key :GNZWXNKZMHJXNU-UHFFFAOYSA-N Cas No :27300-27-2
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 124.14 Mass (g/mol) 125.084 Molar Refractivity 33.49 Net Charge HBD HBA 3 Rt Bonds 1 Rings 1 TPSA 35.01 Hetero Atoms 2 Heavy Atoms 9 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 200.00 to 203.00 Vapor Pressure (mmHg@25.00 °C) 0.258 Vapor Density (Air =1) Fraction Csp3 0.33 LogP 1.2 iLOGP 1.76 XLOGP3 1.29 WLOGP 0.79 MLOGP -0.34 ESOL Log S -1.85 ESOL Solubility (mg/ml) 1.75 ESOL Solubility (mol/l) 0.014 ESOL Class: esol_class Very soluble Ali Log S -1.63 Ali Solubility (mg/ml) 2.94 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -2.12 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) -6.14 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.487 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.762 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 1
