6-Methyl-3,5-heptadien-2-one Woody Weed Sweet Spices Herbal Green Cool Cinnamyl 1604-28-0 1604-28-0 Cinnamyl Cool Green Herbal Spices Sweet Weed Woody Common Name :6-Methyl-3,5-heptadien-2-one IUPAC Name :(3E)-6-methylhepta-3,5-dien-2-one Molecular Formula :C8H12O SMILES :CC(=CC=CC(=O)C)C Inchi :1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ Inchi Key :KSKXSFZGARKWOW-GQCTYLIASA-N Cas No :1604-28-0
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 124.18 Mass (g/mol) 124.089 Molar Refractivity 39.82 Net Charge HBD HBA 1 Rt Bonds 2 Rings TPSA 17.07 Hetero Atoms 1 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 190.00 Vapor Pressure (mmHg@25.00 °C) 0.464 Vapor Density (Air =1) Fraction Csp3 0.38 LogP 2.098 iLOGP 2.14 XLOGP3 2.04 WLOGP 2.10 MLOGP 1.87 ESOL Log S -1.76 ESOL Solubility (mg/ml) 2.14 ESOL Solubility (mol/l) 0.017 ESOL Class: esol_class Very soluble Ali Log S -2.03 Ali Solubility (mg/ml) 1.17 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -1.13 Silicos-IT Solubility (mg/ml) 9.29 Silicos-IT Solubility (mol/l) 0.07 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.61 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.39 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.427 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
