2,6-Dimethyl-5,7-octadien-2-ol Sweet Limonene Lemon Fresh Cologne Citrus 5986-38-9 5986-38-9 Citrus Cologne Fresh Lemon Limonene Sweet Common Name :2,6-Dimethyl-5,7-octadien-2-ol IUPAC Name :(5E)-2,6-dimethylocta-5,7-dien-2-ol Molecular Formula :C10H18O SMILES :CC(=CCCC(C)(C)O)C=C Inchi :1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7+ Inchi Key :IJFKZRMIRAVXRK-VQHVLOKHSA-N Cas No :5986-38-9
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 154.25 Mass (g/mol) 154.136 Molar Refractivity 50.44 Net Charge HBD 1 HBA 1 Rt Bonds 4 Rings TPSA 20.23 Hetero Atoms 1 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 228.00 to 229.00 Vapor Pressure (mmHg@25.00 °C) 0.012 Vapor Density (Air =1) Fraction Csp3 0.60 LogP 2.67 iLOGP 2.65 XLOGP3 2.89 WLOGP 2.67 MLOGP 2.59 ESOL Log S -2.35 ESOL Solubility (mg/ml) 0.684 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -2.97 Ali Solubility (mg/ml) 0.16 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.84 Silicos-IT Solubility (mg/ml) 2.2 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) -5.19 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.87 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.551 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 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
