2,4,6-Trimethyl-1,3,5-trithiane Sulphurous Onion Green 23769-39-3 23769-39-3 Green Onion Sulphurous Common Name :2,4,6-Trimethyl-1,3,5-trithiane IUPAC Name :2,4,6-trimethyl-1,3,5-trithiane Molecular Formula :C6H12S3 SMILES :CC1SC(SC(S1)C)C Inchi :1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 Inchi Key :XQVYLDFSPBXACS-UHFFFAOYSA-N Cas No :23769-39-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 180.35 Mass (g/mol) 180.01 Molar Refractivity 51.62 Net Charge HBD HBA 0 Rt Bonds 0 Rings 1 TPSA 75.90 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 0 Melting Point (°C) 100.00 to 102.00 Boiling Point (°C@760.00mm Hg) 245.00 to 247.00 Vapor Pressure (mmHg@25.00 °C) 0.04 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 3.238 iLOGP 2.23 XLOGP3 3.54 WLOGP 3.24 MLOGP 2.21 ESOL Log S -3.19 ESOL Solubility (mg/ml) 0.117 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -4.82 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -1.51 Silicos-IT Solubility (mg/ml) 5.56 Silicos-IT Solubility (mol/l) 0.03 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.89 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.552 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.853 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
