2-Ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol Woody Waxy Sandalwood Oily Grease 28219-61-6 28219-61-6 Grease Oily Sandalwood Waxy Woody Common Name :2-Ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol IUPAC Name :(E)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol Molecular Formula :C14H24O SMILES :CCC(=CCC1CC=C(C1(C)C)C)CO Inchi :1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+ Inchi Key :KHQDWCKZXLWDNM-KPKJPENVSA-N Cas No :28219-61-6
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 208.34 Mass (g/mol) 208.183 Molar Refractivity 67.25 Net Charge HBD 1 HBA 1 Rt Bonds 4 Rings 1 TPSA 20.23 Hetero Atoms 1 Heavy Atoms 15 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 287.37 Vapor Pressure (mmHg@25.00 °C) 0.00028 Vapor Density (Air =1) Fraction Csp3 0.71 LogP 3.698 iLOGP 3.15 XLOGP3 3.57 WLOGP 3.70 MLOGP 3.30 ESOL Log S -3.12 ESOL Solubility (mg/ml) 0.159 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.68 Ali Solubility (mg/ml) 0.04 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -3.06 Silicos-IT Solubility (mg/ml) 0.18 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) -5.04 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.78 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.371 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
