(4-Methylphenyl)acetaldehyde Sweet Phenolic Nutty Narcissus Lilac Green Fruity Fresh Cortex 104-09-6 104-09-6 Cortex Fresh Fruity Green Lilac Narcissus Nutty Phenolic Sweet MOR103-15 104-09-6 104-09-6 MOR103-15 Strength :high Evidences :26221959
Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.
Common Name :(4-Methylphenyl)acetaldehyde IUPAC Name :2-(4-methylphenyl)acetaldehyde Molecular Formula :C9H10O SMILES :CC1=CC=C(C=C1)CC=O Inchi :1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3 Inchi Key :CIXAYNMKFFQEFU-UHFFFAOYSA-N Cas No :104-09-6
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 134.18 Mass (g/mol) 134.073 Molar Refractivity 41.38 Net Charge HBD HBA 1 Rt Bonds 2 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 10 Aromatic Heavy Atoms 6 Melting Point (°C) 32.00 to 34.00 Boiling Point (°C@760.00mm Hg) 221.00 to 222.00 Vapor Pressure (mmHg@25.00 °C) 0.115 Vapor Density (Air =1) Fraction Csp3 0.22 LogP 1.736 iLOGP 1.78 XLOGP3 2.00 WLOGP 1.74 MLOGP 2.10 ESOL Log S -2.24 ESOL Solubility (mg/ml) 0.765 ESOL Solubility (mol/l) 0.006 ESOL Class: esol_class Soluble Ali Log S -1.99 Ali Solubility (mg/ml) 1.39 Ali Solubility (mol/l) 0.01 Ali Class Very soluble Silicos-IT LogSw -3.10 Silicos-IT Solubility (mg/ml) 0.11 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) -5.70 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.715 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.05 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
