cis-2-Methyl-4-propyl-1,3-oxathiane Tropical Pineapple Green Galbanum 59323-76-1 59323-76-1 Galbanum Green Pineapple Tropical Common Name :cis-2-Methyl-4-propyl-1,3-oxathiane IUPAC Name :(2R,4S)-2-methyl-4-propyl-1,3-oxathiane Molecular Formula :C8H16OS SMILES :CCCC1CCOC(S1)C Inchi :1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1 Inchi Key :GKGOLPMYJJXRGD-SFYZADRCSA-N Cas No :59323-76-1
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 160.28 Mass (g/mol) 160.092 Molar Refractivity 47.13 Net Charge HBD HBA 1 Rt Bonds 2 Rings 1 TPSA 34.53 Hetero Atoms 2 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 218.00 to 220.00 Vapor Pressure (mmHg@25.00 °C) 0.123 Vapor Density (Air =1) 5.5 Fraction Csp3 1.00 LogP 2.655 iLOGP 2.54 XLOGP3 2.71 WLOGP 2.65 MLOGP 1.83 ESOL Log S -2.41 ESOL Solubility (mg/ml) 0.625 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -3.09 Ali Solubility (mg/ml) 0.13 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.95 Silicos-IT Solubility (mg/ml) 1.79 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) -5.35 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.759 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.371 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
