Cyclohexanol, 2(3 or 4)-(7,7-dimethylbicyclo(2.2.1)hept-2-yl)- Woody Sweet Sandalwood Oily Creamy 69834-10-2 69834-10-2 Creamy Oily Sandalwood Sweet Woody Common Name :Cyclohexanol, 2(3 or 4)-(7,7-dimethylbicyclo(2.2.1)hept-2-yl)- IUPAC Name :2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol Molecular Formula :C15H26O SMILES :CC1(C2CCC1C(C2)C3CCCCC3O)C Inchi :1S/C15H26O/c1-15(2)10-7-8-13(15)12(9-10)11-5-3-4-6-14(11)16/h10-14,16H,3-9H2,1-2H3 Inchi Key :QXPIZWAQIIGDDU-UHFFFAOYSA-N Cas No :69834-10-2
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 68.78 Net Charge HBD 1 HBA 1 Rt Bonds 1 Rings 3 TPSA 20.23 Hetero Atoms 1 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 315.00 Vapor Pressure (mmHg@25.00 °C) 0.000037 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 3.61 iLOGP 3.09 XLOGP3 4.39 WLOGP 3.61 MLOGP 3.81 ESOL Log S -3.92 ESOL Solubility (mg/ml) 0.027 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.53 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.53 Silicos-IT Solubility (mg/ml) 0.66 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) -4.54 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.898 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.515 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 1 Aromatase Binding 0 Estrogen Receptor Binding 1 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 1 OCT2 inhibitor 0
