5-Methyl-2-phenylhex-2-enal Sweet Rancid Nutty Green Fruity Cocoa Chocolate Buttery Brown Bitter Aldehydic 21834-92-4 21834-92-4 Aldehydic Bitter Brown Buttery Chocolate Cocoa Fruity Green Nutty Rancid Sweet MOR42-3 21834-92-4 21834-92-4 MOR42-3 Strength :medium Evidences :16606354
Abaffy T, Matsunami H, Luetje CW. Functional analysis of a mammalian odorant receptor subfamily. J Neurochem. 2006 Jun;97(5):1506-18. doi: 10.1111/j.1471-4159.2006.03859.x.
Common Name :5-Methyl-2-phenylhex-2-enal IUPAC Name :5-methyl-2-phenylhex-2-enal Molecular Formula :C13H16O SMILES :CC(C)CC=C(C=O)C1=CC=CC=C1 Inchi :1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3 Inchi Key :YURDCJXYOLERLO-UHFFFAOYSA-N Cas No :21834-92-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 188.27 Mass (g/mol) 188.12 Molar Refractivity 60.77 Net Charge HBD HBA 1 Rt Bonds 4 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 290.00 to 291.00 Vapor Pressure (mmHg@25.00 °C) 0.004 Vapor Density (Air =1) 6.4 Fraction Csp3 0.31 LogP 3.315 iLOGP 2.56 XLOGP3 3.41 WLOGP 3.32 MLOGP 3.16 ESOL Log S -3.21 ESOL Solubility (mg/ml) 0.116 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.45 Ali Solubility (mg/ml) 0.07 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.67 Silicos-IT Solubility (mg/ml) 0.04 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) -5.03 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.839 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.36 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
