Pentyl 3-(methylthio)propionate Tropical Sulphurous Pineapple Fruity 93762-35-7 93762-35-7 Fruity Pineapple Sulphurous Tropical Common Name :Pentyl 3-(methylthio)propionate IUPAC Name :pentyl 3-methylsulfanylpropanoate Molecular Formula :C9H18O2S SMILES :CCCCCOC(=O)CCSC Inchi :1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3 Inchi Key :VSCXQPTWKZWPQB-UHFFFAOYSA-N Cas No :93762-35-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 190.30 Mass (g/mol) 190.103 Molar Refractivity 54.25 Net Charge HBD HBA 2 Rt Bonds 8 Rings TPSA 51.60 Hetero Atoms 3 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 228.00 to 230.00 Vapor Pressure (mmHg@25.00 °C) 0.014 Vapor Density (Air =1) 6.5 Fraction Csp3 0.89 LogP 2.473 iLOGP 2.91 XLOGP3 2.49 WLOGP 2.47 MLOGP 2.28 ESOL Log S -2.06 ESOL Solubility (mg/ml) 1.66 ESOL Solubility (mol/l) 0.009 ESOL Class: esol_class Soluble Ali Log S -3.22 Ali Solubility (mg/ml) 0.12 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.88 Silicos-IT Solubility (mg/ml) 0.25 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) -5.69 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.745 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.506 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
