3-Acetyloxynonyl acetate;nonane-1,3-diol Water Sweet Oily Jasmine Fresh Floral 1322-17-4 1322-17-4 Floral Fresh Jasmine Oily Sweet Water Common Name :3-Acetyloxynonyl acetate;nonane-1,3-diol IUPAC Name :3-acetyloxynonyl acetate;nonane-1,3-diol Molecular Formula :C14H20N4 SMILES :CCCCCCC(CCO)O.CCCCCCC(CCOC(=O)C)OC(=O)C Inchi :1S/C13H24O4.C9H20O2/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14;1-2-3-4-5-6-9(11)7-8-10/h13H,4-10H2,1-3H3;9-11H,2-8H2,1H3 Inchi Key :PZOJUYLXTFBHNU-UHFFFAOYSA-N Cas No :1322-17-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 244.34 Mass (g/mol) 404.314 Molar Refractivity 73.54 Net Charge HBD HBA 4 Rt Bonds 2 Rings TPSA 51.56 Hetero Atoms Heavy Atoms 18 Aromatic Heavy Atoms 12 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 265 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.43 LogP iLOGP 3.43 XLOGP3 2.03 WLOGP 2.69 MLOGP 0.29 ESOL Log S -3.00 ESOL Solubility (mg/ml) 0.247 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -2.74 Ali Solubility (mg/ml) 0.44 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.79 Silicos-IT Solubility (mg/ml) 0.4 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) -6.35 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.694 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.02 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 1 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
