1,2,3,3,4,5,6-Heptamethylbicyclo(2.2.2)oct-5-en-2-ol Woody Patchouli Camphor 60362-71-2 60362-71-2 Camphor Patchouli Woody Common Name :1,2,3,3,4,5,6-Heptamethylbicyclo(2.2.2)oct-5-en-2-ol IUPAC Name :1,2,3,3,4,5,6-heptamethylbicyclo[2.2.2]oct-5-en-2-ol Molecular Formula :C15H26O SMILES :CC1=C(C2(CCC1(C(C2(C)O)(C)C)C)C)C Inchi :1S/C15H26O/c1-10-11(2)14(6)9-8-13(10,5)12(3,4)15(14,7)16/h16H,8-9H2,1-7H3 Inchi Key :JFTZOJLENZMCHP-UHFFFAOYSA-N Cas No :60362-71-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 222.37 Mass (g/mol) 222.198 Molar Refractivity 69.94 Net Charge HBD 1 HBA 1 Rt Bonds 0 Rings 3 TPSA 20.23 Hetero Atoms 1 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) 72.00 to 73.00 Boiling Point (°C@760.00mm Hg) Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.87 LogP 3.92 iLOGP 2.97 XLOGP3 3.31 WLOGP 3.92 MLOGP 3.67 ESOL Log S -3.30 ESOL Solubility (mg/ml) 0.11 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -3.41 Ali Solubility (mg/ml) 0.09 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -4.17 Silicos-IT Solubility (mg/ml) 0.02 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Moderately soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.31 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.737 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.9 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 1 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 1 OCT2 inhibitor 0
