3-(Ethylthio)propanoic acid Savory Dairy 7244-82-8 7244-82-8 Dairy Savory Common Name :3-(Ethylthio)propanoic acid IUPAC Name :3-ethylsulfanylpropanoic acid Molecular Formula :C5H10O2S SMILES :CCSCCC(=O)O Inchi :1S/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7) Inchi Key :MSFAOLUZTRRBJG-UHFFFAOYSA-N Cas No :7244-82-8
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 134.20 Mass (g/mol) 134.04 Molar Refractivity 35.51 Net Charge -1 HBD 1 HBA 2 Rt Bonds 4 Rings TPSA 62.60 Hetero Atoms 3 Heavy Atoms 8 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 254.00 to 255.00 Vapor Pressure (mmHg@25.00 °C) 0.005 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 1.214 iLOGP 1.33 XLOGP3 0.74 WLOGP 1.21 MLOGP 0.89 ESOL Log S -0.87 ESOL Solubility (mg/ml) 17.9 ESOL Solubility (mol/l) 0.134 ESOL Class: esol_class Very soluble Ali Log S -1.63 Ali Solubility (mg/ml) 3.12 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -0.93 Silicos-IT Solubility (mg/ml) 15.7 Silicos-IT Solubility (mol/l) 0.12 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.59 Bioavailability Score 0.85 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.458 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.667 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
