3,7-Dimethyloctane-1,7-diol Sweet Rose Peony Lily Green Floral Clean 107-74-4 107-74-4 Clean Floral Green Lily Peony Rose Sweet Common Name :3,7-Dimethyloctane-1,7-diol IUPAC Name :3,7-dimethyloctane-1,7-diol Molecular Formula :C10H22O2 SMILES :CC(CCCC(C)(C)O)CCO Inchi :1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 Inchi Key :FPCCDPXRNNVUOM-UHFFFAOYSA-N Cas No :107-74-4
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 174.28 Mass (g/mol) 174.162 Molar Refractivity 52.55 Net Charge HBD 2 HBA 2 Rt Bonds 6 Rings TPSA 40.46 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 156.00 @ 15.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.001 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 1.946 iLOGP 2.45 XLOGP3 1.88 WLOGP 1.95 MLOGP 1.91 ESOL Log S -1.71 ESOL Solubility (mg/ml) 3.41 ESOL Solubility (mol/l) 0.02 ESOL Class: esol_class Very soluble Ali Log S -2.35 Ali Solubility (mg/ml) 0.78 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.01 Silicos-IT Solubility (mg/ml) 1.71 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) -6.03 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.796 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.613 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 1 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
