Citral propylene glycol acetal Sweet Orange Lemon Citrus 10444-50-5 10444-50-5 Citrus Lemon Orange Sweet Common Name :Citral propylene glycol acetal IUPAC Name :2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane Molecular Formula :C14H24O2 SMILES :CC1COC(O1)C=C(C)CCC=C(C)C Inchi :1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+ Inchi Key :DWZRENGNFQNWQZ-DHZHZOJOSA-N Cas No :10444-50-5
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 224.34 Mass (g/mol) 210.162 Molar Refractivity 69.75 Net Charge HBD HBA 2 Rt Bonds 8 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 16 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 265.00 to 266.00 Vapor Pressure (mmHg@25.00 °C) 0.015 Vapor Density (Air =1) Fraction Csp3 0.64 LogP 3.441 iLOGP 3.79 XLOGP3 4.87 WLOGP 4.02 MLOGP 3.48 ESOL Log S -3.77 ESOL Solubility (mg/ml) 0.038 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -5.16 Ali Solubility (mg/ml) 0 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.33 Silicos-IT Solubility (mg/ml) 0.11 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) -4.21 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.635 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 1.46 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
