(2E,6Z)-Nona-2,6-dien-1-ol Violet Leaves Violet Vegetable Oily Nutty Melon Leafy Green Floral Fatty/ Oily Fatty Cucumber 28069-72-9 28069-72-9 Cucumber Fatty Fatty/ Oily Floral Green Leafy Melon Nutty Oily Vegetable Violet Violet Leaves Common Name :(2E,6Z)-Nona-2,6-dien-1-ol IUPAC Name :(2E,6Z)-nona-2,6-dien-1-ol Molecular Formula :C12H14O2 SMILES :CCC=CCCC=CCO Inchi :1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ Inchi Key :AMXYRHBJZOVHOL-ODYTWBPASA-N Cas No :28069-72-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 190.24 Mass (g/mol) 140.12 Molar Refractivity 57.05 Net Charge HBD HBA 2 Rt Bonds 5 Rings TPSA 26.30 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 196.00 Vapor Pressure (mmHg@25.00 °C) 0.054 Vapor Density (Air =1) >1 Fraction Csp3 0.25 LogP 2.281 iLOGP 2.81 XLOGP3 3.52 WLOGP 2.54 MLOGP 2.77 ESOL Log S -3.22 ESOL Solubility (mg/ml) 0.114 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.76 Ali Solubility (mg/ml) 0.03 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.38 Silicos-IT Solubility (mg/ml) 0.08 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) -4.96 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.442 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.657 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
