Compound information
- Natural Products
- ZC1681224
- Molecular Formula
- C17H19N3O
- Molecular Weight
- 281.152812228 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O/c21-17(19-16-7-4-10-18-13-16)20-11-8-15(9-12-20)14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,19,21)
- InChI Key
- LWWRHPWHHJYZMT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(c2ccccc2)CC1
- Source
- ZINC000025532729
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.198 |
| LogS | -2.912 | LogD | 2.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.026 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.533 | Caco-2 | -4.719 |
| MDCK | -5.09 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.122 | PPB | 82.162 |
| VD | 0.87 | Fu | 1.015 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.66 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.833 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.828 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.726 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.281 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 7.808 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.302 | Hepatotoxicity | 0.794 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.323 |
| FDAMDD | 0.609 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.146 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.737 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.558 | IGC50 | 3.454 |
| LC50FM | 1.885 | LC50DM | 2.383 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.194 | NR-AR-LBD | 0.168 |
| NR-AhR | 0.643 | NR-Aromatase | 0.149 |
| NR-ER | 0.495 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.556 | SR-HSE | 0.28 |
| SR-MMP | 0.525 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.