(Z)-3,4,5,6,6-Pentamethylhept-3-en-2-one Woody Violet Pine Orris Floral Balsamic 81786-73-4 81786-73-4 Balsamic Floral Orris Pine Violet Woody Common Name :(Z)-3,4,5,6,6-Pentamethylhept-3-en-2-one IUPAC Name :(Z)-3,4,5,6,6-pentamethylhept-3-en-2-one Molecular Formula :C10H16O3 SMILES :CC(C(=C(C)C(=O)C)C)C(C)(C)C Inchi :1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3/b9-8- Inchi Key :IXIYWQIFBRZMNR-HJWRWDBZSA-N Cas No :81786-73-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 184.23 Mass (g/mol) 182.167 Molar Refractivity 51.19 Net Charge HBD HBA 3 Rt Bonds 7 Rings TPSA 43.37 Hetero Atoms 1 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 246.2 Vapor Pressure (mmHg@25.00 °C) 0.028 Vapor Density (Air =1) Fraction Csp3 0.60 LogP 3.594 iLOGP 2.45 XLOGP3 1.65 WLOGP 1.86 MLOGP 1.50 ESOL Log S -1.56 ESOL Solubility (mg/ml) 5.08 ESOL Solubility (mol/l) 0.028 ESOL Class: esol_class Very soluble Ali Log S -2.17 Ali Solubility (mg/ml) 1.23 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -2.00 Silicos-IT Solubility (mg/ml) 1.83 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) -6.25 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.856 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.339 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
