2H-Pyran-2-one, 6-heptyltetrahydro-, (6R)- Lactonic Fruity Apricot 29587-89-1 29587-89-1 Apricot Fruity Lactonic Common Name :2H-Pyran-2-one, 6-heptyltetrahydro-, (6R)- IUPAC Name :(6R)-6-heptyloxan-2-one Molecular Formula :C10H18O2 SMILES :CCCCCCCC1CCCC(=O)O1 Inchi :1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m1/s1 Inchi Key :QRPLZGZHJABGRS-LLVKDONJSA-N Cas No :29587-89-1
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) 198.162 Molar Refractivity 49.35 Net Charge HBD HBA 2 Rt Bonds 4 Rings 1 TPSA 26.30 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 295.00 to 296.00 Vapor Pressure (mmHg@25.00 °C) 0.002 Vapor Density (Air =1) Fraction Csp3 0.90 LogP 3.443 iLOGP 2.53 XLOGP3 2.54 WLOGP 2.66 MLOGP 2.19 ESOL Log S -2.23 ESOL Solubility (mg/ml) 0.998 ESOL Solubility (mol/l) 0.006 ESOL Class: esol_class Soluble Ali Log S -2.74 Ali Solubility (mg/ml) 0.31 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.67 Silicos-IT Solubility (mg/ml) 0.37 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) -5.54 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.698 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.62 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
