Compound information
- Natural Products
- ZC617673
- Molecular Formula
- C16H21NO3
- Molecular Weight
- 275.152143532 g/mol
- Structure
-
- IUPAC Name
- ethyl (3S)-4-oxo-1-(2-phenylethyl)piperidine-3-carboxylate
- InChI
- InChI=1S/C16H21NO3/c1-2-20-16(19)14-12-17(11-9-15(14)18)10-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
- InChI Key
- BHRQUXYWDFJWFB-AWEZNQCLSA-N
- SMILES
- CCOC(=O)[C@H]1CN(CCc2ccccc2)CCC1=O
- Source
- ZINC000031297844
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 | 1.708 |
| LogS | -1.727 | LogD | 1.182 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.893 | Caco-2 | -4.585 |
| MDCK | -4.515 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 45.017 |
| VD | 3.281 | Fu | 0.188 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.087 | CYP1A2 substrate | 0.438 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.469 | CYP2E1 substrate | 0.197 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.629 | CL | 11.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.157 |
| Mutagenicity | 0.087 | Rat Oral Acute Toxicity | 0.388 |
| FDAMDD | 0.879 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.653 | Respiratory Toxicity | 0.908 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.029 | IGC50 | 2.813 |
| LC50FM | 3.337 | LC50DM | 2.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.417 |
| NR-AhR | 0.004 | NR-Aromatase | 0.024 |
| NR-ER | 0.329 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.36 | SR-HSE | 0.069 |
| SR-MMP | 0.007 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.