Compound information
- Natural Products
- ZC832784
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.152143532 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(3R)-1-benzyl-4-oxo-3-piperidyl]acetate
- InChI
- InChI=1S/C16H21NO3/c1-2-20-16(19)10-14-12-17(9-8-15(14)18)11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m1/s1
- InChI Key
- QYILJAGPONBKJX-CQSZACIVSA-N
- SMILES
- CCOC(=O)C[C@@H]1CN(Cc2ccccc2)CCC1=O
- Source
- ZINC000071623871
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.99 |
| LogS | -1.91 | LogD | 1.341 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.118 | Pgp substrate | 0.005 |
| HIA | 0.968 | F20 % | 0.984 |
| F30 % | 0.901 | Caco-2 | -4.587 |
| MDCK | -4.314 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 44.773 |
| VD | 2.948 | Fu | 0.326 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.425 |
| CYP2A6 substrate | 0.387 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.309 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.465 | CYP2D6 inhibitor | 0.478 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.304 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.918 | CL | 11.807 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.765 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.335 |
| FDAMDD | 0.64 | Skin Sensitization | 0.267 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.807 | Respiratory Toxicity | 0.733 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.089 | IGC50 | 2.697 |
| LC50FM | 3.228 | LC50DM | 2.958 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.003 | NR-Aromatase | 0.019 |
| NR-ER | 0.369 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.161 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.062 |
| SR-MMP | 0.007 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.