Compound information
- Natural Products
- ZC621536
- Molecular Formula
- C13H18N4O2
- Molecular Weight
- 262.142975816 g/mol
- Structure
-
- IUPAC Name
- 4-(2-amino-2-oxo-ethyl)-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C13H18N4O2/c14-12(18)8-10-3-6-17(7-4-10)13(19)16-11-2-1-5-15-9-11/h1-2,5,9-10H,3-4,6-8H2,(H2,14,18)(H,16,19)
- InChI Key
- LJXODQQIFOAZGH-UHFFFAOYSA-N
- SMILES
- NC(=O)CC1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000046939177
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.32 Å2 | LogP | 0.251 |
| LogS | -1.437 | LogD | 0.221 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.713 |
| HIA | 0.961 | F20 % | 0.984 |
| F30 % | 0.452 | Caco-2 | -5.304 |
| MDCK | -5.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 46.955 |
| VD | 0.629 | Fu | 0.24 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.631 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.373 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.692 | CYP2E1 substrate | 0.792 |
| CYP3A4 inhibitor | 0.116 | CYP3A4 substrate | 0.876 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.505 | CL | 9.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.438 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.21 | Skin Sensitization | 0.666 |
| Carcinogenicity | 0.366 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.07 | IGC50 | 1.405 |
| LC50FM | -1.972 | LC50DM | 0.234 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.048 | NR-Aromatase | 0.028 |
| NR-ER | 0.289 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.179 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.124 |
| SR-MMP | 0.025 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.