(-)-Menthyl (-)-2-pyrrolidone-5-carboxylate
| 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 |
