Compound information
- Natural Products
- ZC457809
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.136493468 g/mol
- Structure
-
- IUPAC Name
- ethyl (2R)-1-benzyl-3-oxo-piperidine-2-carboxylate
- InChI
- InChI=1S/C15H19NO3/c1-2-19-15(18)14-13(17)9-6-10-16(14)11-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-/m1/s1
- InChI Key
- HHLLUOKPRLDZNL-CQSZACIVSA-N
- SMILES
- CCOC(=O)[C@H]1C(=O)CCCN1Cc1ccccc1
- Source
- ZINC000148335443
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 2.045 |
| LogS | -1.982 | LogD | 0.914 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.97 |
| F30 % | 0.851 | Caco-2 | -4.661 |
| MDCK | -4.289 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 50.925 |
| VD | 1.912 | Fu | 0.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.87 |
| CYP2C19 inhibitor | 0.885 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.932 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.113 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.969 | CL | 10.271 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.126 | Hepatotoxicity | 0.64 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.36 | Skin Sensitization | 0.816 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.723 | Respiratory Toxicity | 0.3 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.325 | IGC50 | 2.674 |
| LC50FM | 3.155 | LC50DM | 3.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.004 | NR-Aromatase | 0.021 |
| NR-ER | 0.326 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.249 | SR-HSE | 0.065 |
| SR-MMP | 0.008 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.