1-(3,3-Dimethylcyclohexyl)pent-4-en-1-one Pineapple Herbal Green Galbanum Fruity Fir needle Balsamic 56973-87-6 56973-87-6 Balsamic Fir needle Fruity Galbanum Green Herbal Pineapple Common Name :1-(3,3-Dimethylcyclohexyl)pent-4-en-1-one IUPAC Name :1-(3,3-dimethylcyclohexyl)pent-4-en-1-one Molecular Formula :C13H22O SMILES :CC1(CCCC(C1)C(=O)CCC=C)C Inchi :1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3 Inchi Key :OHYNEUHOSWPWLZ-UHFFFAOYSA-N Cas No :56973-87-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 194.31 Mass (g/mol) 194.167 Molar Refractivity 61.96 Net Charge HBD HBA 1 Rt Bonds 4 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 265.00 to 267.00 Vapor Pressure (mmHg@25.00 °C) 0.009 Vapor Density (Air =1) Fraction Csp3 0.77 LogP 3.738 iLOGP 2.86 XLOGP3 3.72 WLOGP 3.74 MLOGP 3.04 ESOL Log S -3.12 ESOL Solubility (mg/ml) 0.146 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.77 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.29 Silicos-IT Solubility (mg/ml) 0.1 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) -4.84 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.119 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.368 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
