3,5-Dimethyl-1,2-dithiolane Sulphurous Cooked 95936-66-6 95936-66-6 Cooked Sulphurous Common Name :3,5-Dimethyl-1,2-dithiolane IUPAC Name :3,5-dimethyldithiolane Molecular Formula :C15H26O2 SMILES :CC1CC(SS1)C Inchi :1S/C5H10S2/c1-4-3-5(2)7-6-4/h4-5H,3H2,1-2H3 Inchi Key :KFUVOYOTMWUCHL-UHFFFAOYSA-N Cas No :95936-66-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 238.37 Mass (g/mol) 134.022 Molar Refractivity 72.92 Net Charge HBD HBA 2 Rt Bonds 0 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 17 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 171.00 to 172.00 Vapor Pressure (mmHg@25.00 °C) 1.902 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 2.549 iLOGP 3.20 XLOGP3 5.73 WLOGP 4.39 MLOGP 3.44 ESOL Log S -4.93 ESOL Solubility (mg/ml) 0.003 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Moderately soluble Ali Log S -6.05 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Poorly soluble Silicos-IT LogSw -3.23 Silicos-IT Solubility (mg/ml) 0.14 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) -3.69 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.36 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.562 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
