3-(Hydroxymethyl)heptan-2-one Spices Herbal Fruity 65405-68-7 65405-68-7 Fruity Herbal Spices Common Name :3-(Hydroxymethyl)heptan-2-one IUPAC Name :3-(hydroxymethyl)heptan-2-one Molecular Formula :C9H17NS SMILES :CCCCC(CO)C(=O)C Inchi :1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3 Inchi Key :MHOXVRWQBOAOAU-UHFFFAOYSA-N Cas No :65405-68-7
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 171.30 Mass (g/mol) 144.115 Molar Refractivity 57.86 Net Charge HBD HBA 1 Rt Bonds 2 Rings TPSA 37.66 Hetero Atoms 2 Heavy Atoms 11 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 94.00 to 96.00 @ 9.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.016 Vapor Density (Air =1) Fraction Csp3 0.89 LogP 1.374 iLOGP 2.61 XLOGP3 2.62 WLOGP 2.57 MLOGP 2.00 ESOL Log S -2.42 ESOL Solubility (mg/ml) 0.65 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -3.06 Ali Solubility (mg/ml) 0.15 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.39 Silicos-IT Solubility (mg/ml) 0.7 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) -5.48 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.538 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.781 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
