2-Hexylidene cyclopentanone Warm Strong Spices Jasmine Herbal Green Fruity Floral 17373-89-6 17373-89-6 Floral Fruity Green Herbal Jasmine Spices Strong Warm Common Name :2-Hexylidene cyclopentanone IUPAC Name :2-hexylidenecyclopentan-1-one Molecular Formula :C7H14OS SMILES :CCCCCC=C1CCCC1=O Inchi :1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3 Inchi Key :WZPGQHVPSKTELT-UHFFFAOYSA-N Cas No :17373-89-6
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 146.25 Mass (g/mol) 166.136 Molar Refractivity 43.59 Net Charge HBD HBA 1 Rt Bonds 3 Rings 1 TPSA 42.37 Hetero Atoms 1 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 240.00 Vapor Pressure (mmHg@25.00 °C) 0.013 Vapor Density (Air =1) Fraction Csp3 0.86 LogP 3.246 iLOGP 1.89 XLOGP3 1.15 WLOGP 2.11 MLOGP 1.74 ESOL Log S -1.27 ESOL Solubility (mg/ml) 7.8 ESOL Solubility (mol/l) 0.053 ESOL Class: esol_class Very soluble Ali Log S -1.63 Ali Solubility (mg/ml) 3.39 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -1.92 Silicos-IT Solubility (mg/ml) 1.76 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) -6.38 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.673 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.627 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
