Compound information
- Natural Products
- ZC471915
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.136493468 g/mol
- Structure
-
- IUPAC Name
- ethyl (3R)-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-/m1/s1
- InChI Key
- ROSZJQBQGFBFSW-CYBMUJFWSA-N
- SMILES
- CCOC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O
- Source
- ZINC000054960045
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 | 1.749 |
| LogS | -1.962 | LogD | 0.955 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.011 |
| HIA | 0.962 | F20 % | 0.925 |
| F30 % | 0.466 | Caco-2 | -4.563 |
| MDCK | -4.267 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.717 | PPB | 38.703 |
| VD | 2.975 | Fu | 0.298 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.509 |
| CYP2A6 substrate | 0.544 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.521 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.558 | CYP2D6 inhibitor | 0.145 |
| CYP2D6 substrate | 0.612 | CYP2E1 substrate | 0.219 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.888 | CL | 11.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.896 | Hepatotoxicity | 0.504 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.481 | Skin Sensitization | 0.3 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.855 | Respiratory Toxicity | 0.748 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.116 | IGC50 | 2.756 |
| LC50FM | 3.283 | LC50DM | 2.879 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.003 | NR-Aromatase | 0.02 |
| NR-ER | 0.36 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.145 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.27 | SR-HSE | 0.062 |
| SR-MMP | 0.007 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.