4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro- Hyacinth Herbal Fruity Fennel Basil Anisic 67633-92-5 67633-92-5 Anisic Basil Fennel Fruity Herbal Hyacinth Common Name :4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro- IUPAC Name :9-(diethoxymethyl)tricyclo[5.2.1.02,6]dec-3-ene Molecular Formula :C15H24O2 SMILES :CCOC(C1CC2CC1C3C2CC=C3)OCC Inchi :1S/C15H24O2/c1-3-16-15(17-4-2)14-9-10-8-13(14)12-7-5-6-11(10)12/h5,7,10-15H,3-4,6,8-9H2,1-2H3 Inchi Key :NFJHOPJJPMLCRF-UHFFFAOYSA-N Cas No :67633-92-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 236.35 Mass (g/mol) 236.178 Molar Refractivity 69.57 Net Charge HBD HBA 2 Rt Bonds 5 Rings 3 TPSA 18.46 Hetero Atoms 2 Heavy Atoms 17 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 295.00 to 297.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) Fraction Csp3 0.87 LogP 2.988 iLOGP 3.42 XLOGP3 3.25 WLOGP 3.23 MLOGP 3.15 ESOL Log S -3.02 ESOL Solubility (mg/ml) 0.224 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.31 Ali Solubility (mg/ml) 0.12 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.15 Silicos-IT Solubility (mg/ml) 1.68 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) -5.43 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.743 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.351 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 1 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
