(E)-1-(1-Methoxypropoxy)hex-3-ene Weed Tomato Green Beans Green Fresh Dusty Cortex 97358-54-8 97358-54-8 Cortex Dusty Fresh Green Green Beans Tomato Weed Common Name :(E)-1-(1-Methoxypropoxy)hex-3-ene IUPAC Name :(E)-1-(1-methoxypropoxy)hex-3-ene Molecular Formula :C10H20O2 SMILES :CCC=CCCOC(CC)OC Inchi :1S/C10H20O2/c1-4-6-7-8-9-12-10(5-2)11-3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ Inchi Key :LDUYDLGCMTVIIO-VOTSOKGWSA-N Cas No :97358-54-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 172.26 Mass (g/mol) 172.146 Molar Refractivity 51.88 Net Charge HBD HBA 2 Rt Bonds 7 Rings TPSA 18.46 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 197.00 to 198.00 Vapor Pressure (mmHg@25.00 °C) 0.53 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 2.742 iLOGP 3.02 XLOGP3 2.76 WLOGP 2.74 MLOGP 2.17 ESOL Log S -2.18 ESOL Solubility (mg/ml) 1.13 ESOL Solubility (mol/l) 0.007 ESOL Class: esol_class Soluble Ali Log S -2.80 Ali Solubility (mg/ml) 0.27 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.27 Silicos-IT Solubility (mg/ml) 0.92 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) -5.39 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.865 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.26 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
