3,7-Dimethylnona-2,6-dienenitrile Metallic Lemon Cologne Citrus 61792-11-8 61792-11-8 Citrus Cologne Lemon Metallic Common Name :3,7-Dimethylnona-2,6-dienenitrile IUPAC Name :3,7-dimethylnona-2,6-dienenitrile Molecular Formula :C11H17N SMILES :CCC(=CCCC(=CC#N)C)C Inchi :1S/C11H17N/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8H,4-5,7H2,1-3H3 Inchi Key :DHJVLXVXNFUSMU-UHFFFAOYSA-N Cas No :61792-11-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 163.26 Mass (g/mol) 163.1361 Molar Refractivity 53.79 Net Charge HBD HBA 1 Rt Bonds 4 Rings TPSA 23.79 Hetero Atoms 1 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 266.00 to 267.00 Vapor Pressure (mmHg@25.00 °C) 0.009 Vapor Density (Air =1) Fraction Csp3 0.55 LogP 3.593 iLOGP 2.80 XLOGP3 3.72 WLOGP 3.59 MLOGP 2.78 ESOL Log S -2.93 ESOL Solubility (mg/ml) 0.191 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.91 Ali Solubility (mg/ml) 0.02 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.51 Silicos-IT Solubility (mg/ml) 0.5 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) -4.65 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.462 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.84 Carcinogenicity (Binary) 1 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
