6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene Fruity Berry 79893-63-3 79893-63-3 Berry Fruity Common Name :6-Ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene IUPAC Name :10-ethyl-2,6,6-trimethyl-1-oxaspiro[4.5]deca-3,9-diene Molecular Formula :C12H18O3 SMILES :CCC1=CCCC(C12C=CC(O2)C)(C)C Inchi :1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3 Inchi Key :NHJSLVJXXDHDRV-UHFFFAOYSA-N Cas No :79893-63-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 210.27 Mass (g/mol) 206.167 Molar Refractivity 58.70 Net Charge HBD HBA 3 Rt Bonds 7 Rings 2 TPSA 27.69 Hetero Atoms 1 Heavy Atoms 15 Aromatic Heavy Atoms 6 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 272.00 to 274.00 Vapor Pressure (mmHg@25.00 °C) 0.01 Vapor Density (Air =1) Fraction Csp3 0.50 LogP 3.857 iLOGP 2.62 XLOGP3 1.81 WLOGP 2.06 MLOGP 1.66 ESOL Log S -2.12 ESOL Solubility (mg/ml) 1.6 ESOL Solubility (mol/l) 0.008 ESOL Class: esol_class Soluble Ali Log S -2.01 Ali Solubility (mg/ml) 2.05 Ali Solubility (mol/l) 0.01 Ali Class Soluble Silicos-IT LogSw -3.66 Silicos-IT Solubility (mg/ml) 0.05 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.30 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.966 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.832 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 0 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
