Linalool oxide, pyrane, (Z)- Green Citrus 14009-71-3 14009-71-3 Citrus Green Common Name :Linalool oxide, pyrane, (Z)- IUPAC Name :(2S,3S)-2-ethenyl-2,6,6-trimethyloxan-3-ol Molecular Formula :C10H18O2 SMILES :CC1(CCC(C(O1)(C)C=C)O)C Inchi :1S/C10H18O2/c1-5-10(4)8(11)6-7-9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 Inchi Key :JRSMRFHLUZKHCR-WPRPVWTQSA-N Cas No :14009-71-3
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 170.25 Mass (g/mol) 170.131 Molar Refractivity 49.92 Net Charge HBD 1 HBA 2 Rt Bonds 1 Rings 1 TPSA 29.46 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 201.00 to 202.00 Vapor Pressure (mmHg@25.00 °C) 0.074 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 1.881 iLOGP 2.35 XLOGP3 1.43 WLOGP 1.88 MLOGP 1.38 ESOL Log S -1.73 ESOL Solubility (mg/ml) 3.17 ESOL Solubility (mol/l) 0.019 ESOL Class: esol_class Very soluble Ali Log S -1.65 Ali Solubility (mg/ml) 3.78 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -1.78 Silicos-IT Solubility (mg/ml) 2.81 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.32 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.649 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.635 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
