Compound information
- Natural Products
- ZC1744898
- Molecular Formula
- C18H19N3O2
- Molecular Weight
- 309.147726848 g/mol
- Structure
-
- IUPAC Name
- 4-benzoyl-N-(4-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H19N3O2/c22-17(14-4-2-1-3-5-14)15-8-12-21(13-9-15)18(23)20-16-6-10-19-11-7-16/h1-7,10-11,15H,8-9,12-13H2,(H,19,20,23)
- InChI Key
- IBSNXTUFQPHEBI-UHFFFAOYSA-N
- SMILES
- O=C(c1ccccc1)C1CCN(C(=O)Nc2ccncc2)CC1
- Source
- ZINC000056499231
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.3 Å2 | LogP | 2.366 |
| LogS | -3.347 | LogD | 2.423 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.853 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.766 | Caco-2 | -4.578 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 64.965 |
| VD | 0.8 | Fu | 0.781 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.876 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 0.495 | CYP2D6 inhibitor | 0.424 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.398 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 2.228 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.401 | Hepatotoxicity | 0.616 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.283 |
| FDAMDD | 0.435 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.546 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.308 | IGC50 | 3.235 |
| LC50FM | -0.167 | LC50DM | 2.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.238 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.873 | NR-Aromatase | 0.086 |
| NR-ER | 0.666 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.403 |
| SR-MMP | 0.233 | SR-p53 | 0.365 |
Similar covalent drugs
No similar covalent drugs found for this compound.