2,5,6-Trimethylhept-4-enal Sweet Ozone Melon Green Fresh 82784-84-7 82784-84-7 Fresh Green Melon Ozone Sweet Common Name : 2,5,6-Trimethylhept-4-enal IUPAC Name : (E)-2,5,6-trimethylhept-4-enal Molecular Formula : C10H18O SMILES : CC(C)C(=CCC(C)C=O)C Inchi : 1S/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3/b10-6+ Inchi Key : XHOFTJRCBBQRFB-UXBLZVDNSA-N Cas No : 82784-84-7
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 154.25 Mass (g/mol) 154.136 Molar Refractivity 49.91 Net Charge HBD HBA 1 Rt Bonds 4 Rings TPSA 17.07 Hetero Atoms 1 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 77.00 @ 12.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.258 Vapor Density (Air =1) Fraction Csp3 0.70 LogP 2.814 iLOGP 2.46 XLOGP3 2.95 WLOGP 2.81 MLOGP 2.59 ESOL Log S -2.39 ESOL Solubility (mg/ml) 0.627 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -2.97 Ali Solubility (mg/ml) 0.17 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.95 Silicos-IT Solubility (mg/ml) 1.71 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) -5.15 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.603 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.842 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