Compound information
- Natural Products
- ZC2088413
- Molecular Formula
- C18H21N3O
- Molecular Weight
- 295.168462292 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O/c22-18(20-17-7-4-10-19-14-17)21-11-8-16(9-12-21)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2,(H,20,22)
- InChI Key
- QBMKHTVPTQKJQE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000024535532
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.39 |
| LogS | -3.083 | LogD | 3.202 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.074 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.866 | Caco-2 | -4.74 |
| MDCK | -5.151 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.151 | PPB | 84.425 |
| VD | 0.811 | Fu | 1.009 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.869 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.758 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.594 | CYP2C9 inhibitor | 0.914 |
| CYP2C9 substrate | 0.308 | CYP2D6 inhibitor | 0.81 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.881 |
| CYP3A4 inhibitor | 0.478 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 10.329 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.826 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.423 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.496 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.65 | IGC50 | 3.744 |
| LC50FM | 3.249 | LC50DM | 3.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.165 |
| NR-AhR | 0.596 | NR-Aromatase | 0.543 |
| NR-ER | 0.441 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.786 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.383 |
| SR-MMP | 0.85 | SR-p53 | 0.074 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.