Compound information
- Natural Products
- ZC472079
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.136493468 g/mol
- Structure
-
- IUPAC Name
- ethyl (3S)-1-benzyl-4-oxo-piperidine-3-carboxylate
- InChI
- InChI=1S/C15H19NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1
- InChI Key
- ROSZJQBQGFBFSW-ZDUSSCGKSA-N
- SMILES
- CCOC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O
- Source
- ZINC000054960046
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 | 1.442 |
| LogS | -1.862 | LogD | 0.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.922 | Caco-2 | -4.634 |
| MDCK | -4.492 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.749 | PPB | 45.761 |
| VD | 3.107 | Fu | 0.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.497 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.271 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.863 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.766 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.812 | CL | 15.23 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.964 | Hepatotoxicity | 0.459 |
| Mutagenicity | 0.151 | Rat Oral Acute Toxicity | 0.296 |
| FDAMDD | 0.812 | Skin Sensitization | 0.035 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.788 | Respiratory Toxicity | 0.843 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.065 | IGC50 | 2.671 |
| LC50FM | 3.321 | LC50DM | 2.629 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.404 |
| NR-AhR | 0.003 | NR-Aromatase | 0.025 |
| NR-ER | 0.318 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.066 |
| SR-MMP | 0.007 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.