Compound information
- Natural Products
- ZC1239580
- Molecular Formula
- C18H20N4O2
- Molecular Weight
- 324.15862588 g/mol
- Structure
-
- IUPAC Name
- 4-benzamido-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H20N4O2/c23-17(14-5-2-1-3-6-14)20-15-8-11-22(12-9-15)18(24)21-16-7-4-10-19-13-16/h1-7,10,13,15H,8-9,11-12H2,(H,20,23)(H,21,24)
- InChI Key
- TUBBVHKNIASLFK-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCN(C(=O)Nc2cccnc2)CC1)c1ccccc1
- Source
- ZINC000053919899
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 | 1.544 |
| LogS | -3.064 | LogD | 1.744 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.98 |
| HIA | 0.924 | F20 % | 0.98 |
| F30 % | 0.306 | Caco-2 | -5.221 |
| MDCK | -5.491 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.161 | PPB | 72.924 |
| VD | 0.601 | Fu | 0.62 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.147 | CYP1A2 substrate | 0.544 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.583 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.775 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.65 | CL | 5.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.445 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.262 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.102 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.196 | IGC50 | 2.462 |
| LC50FM | -1.669 | LC50DM | -2.479 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.529 | NR-Aromatase | 0.042 |
| NR-ER | 0.5 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.335 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.601 | SR-HSE | 0.306 |
| SR-MMP | 0.109 | SR-p53 | 0.083 |
Similar covalent drugs
No similar covalent drugs found for this compound.