2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)- Woody Sweet Spices Rose Plum Minty Metallic Green Fruity Floral Blackcurrant Berry Apple 43052-87-5 43052-87-5 Apple Berry Blackcurrant Floral Fruity Green Metallic Minty Plum Rose Spices Sweet Woody OR5AC2 OR2T34 OR2T10 OR2G2 OR1L3 43052-87-5 43052-87-5 OR1L3 OR2G2 OR2T10 OR2T34 OR5AC2 Strength :high Evidences :25784876
Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.
Common Name :2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)- IUPAC Name :1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one Molecular Formula :C13H20O SMILES :CC=CC(=O)C1C(=CCCC1(C)C)C Inchi :1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3 Inchi Key :CRIGTVCBMUKRSL-UHFFFAOYSA-N Cas No :43052-87-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 192.30 Mass (g/mol) 192.151 Molar Refractivity 61.48 Net Charge HBD HBA 1 Rt Bonds 2 Rings 1 TPSA 17.07 Hetero Atoms 1 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 267.13 Vapor Pressure (mmHg@25.00 °C) 0.008 Vapor Density (Air =1) Fraction Csp3 0.62 LogP 3.514 iLOGP 2.72 XLOGP3 3.24 WLOGP 3.51 MLOGP 2.94 ESOL Log S -2.94 ESOL Solubility (mg/ml) 0.22 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.27 Ali Solubility (mg/ml) 0.1 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.65 Silicos-IT Solubility (mg/ml) 0.43 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) -5.17 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.156 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.405 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 0 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
