3,7-Dimethyloct-7-en-1-ol Waxy Spices Rose Powdery Geranium Floral 141-25-3 141-25-3 Floral Geranium Powdery Rose Spices Waxy Common Name :3,7-Dimethyloct-7-en-1-ol IUPAC Name :3,7-dimethyloct-7-en-1-ol Molecular Formula :C10H20O SMILES :CC(CCCC(=C)C)CCO Inchi :1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3 Inchi Key :JGQFVRIQXUFPAH-UHFFFAOYSA-N Cas No :141-25-3
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 156.27 Mass (g/mol) 156.151 Molar Refractivity 50.87 Net Charge HBD 1 HBA 1 Rt Bonds 6 Rings TPSA 20.23 Hetero Atoms 1 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 68.00 to 70.00 @ 1.80 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.018 Vapor Density (Air =1) Fraction Csp3 0.80 LogP 2.751 iLOGP 2.76 XLOGP3 3.51 WLOGP 2.75 MLOGP 2.70 ESOL Log S -2.62 ESOL Solubility (mg/ml) 0.371 ESOL Solubility (mol/l) 0.002 ESOL Class: esol_class Soluble Ali Log S -3.62 Ali Solubility (mg/ml) 0.04 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.58 Silicos-IT Solubility (mg/ml) 0.41 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) -4.76 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.561 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.94 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
