(-)-Menthyl (-)-2-pyrrolidone-5-carboxylate Minty Menthol 68127-22-0 68127-22-0 Menthol Minty Common Name :(-)-Menthyl (-)-2-pyrrolidone-5-carboxylate IUPAC Name :(5-methyl-2-propan-2-ylcyclohexyl) 5-oxopyrrolidine-2-carboxylate Molecular Formula :C15H25NO3 SMILES :CC1CCC(C(C1)OC(=O)C2CCC(=O)N2)C(C)C Inchi :1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17) Inchi Key :SLHPMAOXNSLXEH-UHFFFAOYSA-N Cas No :68127-22-0
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 267.36 Mass (g/mol) 267.183 Molar Refractivity 78.19 Net Charge HBD 1 HBA 3 Rt Bonds 4 Rings 2 TPSA 55.40 Hetero Atoms 4 Heavy Atoms 19 Aromatic Heavy Atoms 0 Melting Point (°C) 68.00 to 72.00 Boiling Point (°C@760.00mm Hg) 409.00 to 410.00 Vapor Pressure (mmHg@25.00 °C) Vapor Density (Air =1) Fraction Csp3 0.87 LogP 2.269 iLOGP 2.88 XLOGP3 3.44 WLOGP 1.89 MLOGP 2.12 ESOL Log S -3.40 ESOL Solubility (mg/ml) 0.106 ESOL Solubility (mol/l) 0 ESOL Class: esol_class Soluble Ali Log S -4.28 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -2.58 Silicos-IT Solubility (mg/ml) 0.71 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) -5.49 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.644 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.114 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 1 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
