2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane Roasted Peanut Nutty Meaty Hazelnut Groundnut Cocoa 101517-87-7 101517-87-7 Cocoa Groundnut Hazelnut Meaty Nutty Peanut Roasted Common Name :2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane IUPAC Name :4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane Molecular Formula :C9H19NS2 SMILES :CC1NC(SC(S1)CC(C)C)C Inchi :1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3 Inchi Key :FVPPILNIVWRBNY-UHFFFAOYSA-N Cas No :101517-87-7
Cyclic N-Compounds S-compounds
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 205.38 Mass (g/mol) 205.096 Molar Refractivity 65.16 Net Charge HBD 1 HBA 1 Rt Bonds 2 Rings 1 TPSA 62.63 Hetero Atoms 3 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 298.00 to 300.00 Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 3.12 iLOGP 2.68 XLOGP3 3.78 WLOGP 2.74 MLOGP 2.15 ESOL Log S -3.36 ESOL Solubility (mg/ml) 0.089 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.79 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.30 Silicos-IT Solubility (mg/ml) 1.03 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -4.87 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.539 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 3.248 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
