Compound information
- Natural Products
- ZC624120
- Molecular Formula
- C16H19NO4
- Molecular Weight
- 289.131408088 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(3S)-1-benzyl-4-oxo-3-piperidyl]-2-oxo-acetate
- InChI
- InChI=1S/C16H19NO4/c1-2-21-16(20)15(19)13-11-17(9-8-14(13)18)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3/t13-/m0/s1
- InChI Key
- LLYPBFFHBZBNBY-ZDUSSCGKSA-N
- SMILES
- CCOC(=O)C(=O)[C@H]1CN(Cc2ccccc2)CCC1=O
- Source
- ZINC000204394722
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 1.144 |
| LogS | -1.59 | LogD | 1.135 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.015 |
| HIA | 0.959 | F20 % | 0.98 |
| F30 % | 0.723 | Caco-2 | -4.639 |
| MDCK | -4.459 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.394 | PPB | 46.745 |
| VD | 2.935 | Fu | 0.303 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.482 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.798 |
| CYP2C19 inhibitor | 0.216 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.858 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 13.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.366 |
| FDAMDD | 0.67 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.682 | Respiratory Toxicity | 0.603 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.048 | IGC50 | 2.684 |
| LC50FM | 3.741 | LC50DM | 2.714 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.527 |
| NR-AhR | 0.003 | NR-Aromatase | 0.023 |
| NR-ER | 0.278 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.047 |
| SR-ATAD5 | 0.507 | SR-HSE | 0.083 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.