2'-Methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane] Rhubarb Green Galbanum Fruity Celery 87641-24-5 87641-24-5 Celery Fruity Galbanum Green Rhubarb Common Name :2'-Methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane] IUPAC Name :2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane] Molecular Formula :C11H18O2 SMILES :CC1OCC2(CC3CCC2C3)CO1 Inchi :1S/C11H18O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h8-10H,2-7H2,1H3 Inchi Key :HSNHBDAGWWAPOE-UHFFFAOYSA-N Cas No :87641-24-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 182.26 Mass (g/mol) 182.131 Molar Refractivity 50.56 Net Charge HBD HBA 2 Rt Bonds 0 Rings 3 TPSA 18.46 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 67.00 to 70.00 @ 1.70 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.113 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 2.186 iLOGP 2.61 XLOGP3 2.39 WLOGP 2.19 MLOGP 2.22 ESOL Log S -2.48 ESOL Solubility (mg/ml) 0.61 ESOL Solubility (mol/l) 0.003 ESOL Class: esol_class Soluble Ali Log S -2.42 Ali Solubility (mg/ml) 0.7 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.81 Silicos-IT Solubility (mg/ml) 2.8 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.71 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.839 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 0.503 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
