Propanenitrile, 3-(10-undecenyloxy)- Pineapple Fruity 63095-34-1 63095-34-1 Fruity Pineapple Common Name :Propanenitrile, 3-(10-undecenyloxy)- IUPAC Name :3-undec-10-enoxypropanenitrile Molecular Formula :C14H25NO SMILES :C=CCCCCCCCCCOCCC#N Inchi :1S/C14H25NO/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15/h2H,1,3-11,13-14H2 Inchi Key :AWVSLVUVZWTQDK-UHFFFAOYSA-N Cas No :63095-34-1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 1 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 223.35 Mass (g/mol) 223.194 Molar Refractivity 69.77 Net Charge HBD HBA 2 Rt Bonds 12 Rings TPSA 33.02 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 333.95 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.79 LogP 4.223 iLOGP 3.58 XLOGP3 4.30 WLOGP 4.22 MLOGP 2.77 ESOL Log S -3.14 ESOL Solubility (mg/ml) 0.161 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -4.71 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -4.61 Silicos-IT Solubility (mg/ml) 0.01 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.61 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.758 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.538 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
