Compound information
- Natural Products
- ZC461769
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.136493468 g/mol
- Structure
-
- IUPAC Name
- ethyl (4R)-1-benzyl-3-oxo-piperidine-4-carboxylate
- InChI
- InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m1/s1
- InChI Key
- JYFGIESQUYQLGM-CYBMUJFWSA-N
- SMILES
- CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC1=O
- Source
- ZINC000054009852
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 | 2.01 |
| LogS | -2.068 | LogD | 0.877 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.016 |
| HIA | 0.964 | F20 % | 0.958 |
| F30 % | 0.905 | Caco-2 | -4.553 |
| MDCK | -4.205 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 37.908 |
| VD | 2.508 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.865 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.355 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.141 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.947 | CL | 13.026 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.535 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.417 | Skin Sensitization | 0.94 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.772 | Respiratory Toxicity | 0.687 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.199 | IGC50 | 2.671 |
| LC50FM | 3.52 | LC50DM | 3.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.003 | NR-Aromatase | 0.022 |
| NR-ER | 0.364 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.29 | SR-HSE | 0.069 |
| SR-MMP | 0.008 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.