Compound information
- Natural Products
- ZC1251054
- Molecular Formula
- C18H20N4O2
- Molecular Weight
- 324.15862588 g/mol
- Structure
-
- IUPAC Name
- N1-phenyl-N4-(3-pyridyl)piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H20N4O2/c23-17(20-16-7-4-10-19-13-16)14-8-11-22(12-9-14)18(24)21-15-5-2-1-3-6-15/h1-7,10,13-14H,8-9,11-12H2,(H,20,23)(H,21,24)
- InChI Key
- RKWUJXYQISOUQK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)C1CCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000013097474
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 1.772 |
| LogS | -3.062 | LogD | 2.231 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.733 |
| HIA | 0.907 | F20 % | 0.935 |
| F30 % | 0.211 | Caco-2 | -5.075 |
| MDCK | -5.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.156 | PPB | 61.05 |
| VD | 0.628 | Fu | 0.89 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.137 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.664 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.54 |
| CYP2C9 substrate | 0.627 | CYP2D6 inhibitor | 0.763 |
| CYP2D6 substrate | 0.856 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.28 | CYP3A4 substrate | 0.892 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 5.117 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.483 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.236 |
| FDAMDD | 0.285 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.493 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.409 | IGC50 | 2.706 |
| LC50FM | -2.231 | LC50DM | 0.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.867 | NR-Aromatase | 0.09 |
| NR-ER | 0.692 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.407 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.278 |
| SR-MMP | 0.419 | SR-p53 | 0.485 |
Similar covalent drugs
No similar covalent drugs found for this compound.