Compound information
- Natural Products
- ZC1067480
- Molecular Formula
- C12H15N3O3
- Molecular Weight
- 249.11134134 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C12H15N3O3/c16-12(14-8-2-1-3-9-14)13-10-4-6-11(7-5-10)15(17)18/h4-7H,1-3,8-9H2,(H,13,16)
- InChI Key
- HGOYOHNILBYFFX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1
- Source
- ZINC000004148809
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 2.638 |
| LogS | -3.846 | LogD | 2.454 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.151 |
| HIA | 0.972 | F20 % | 0.968 |
| F30 % | 0.223 | Caco-2 | -4.734 |
| MDCK | -5.183 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.296 | PPB | 66.265 |
| VD | 0.788 | Fu | 0.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.46 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.763 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.906 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 4.923 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.745 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.892 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.256 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.843 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.719 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.291 | IGC50 | 3.663 |
| LC50FM | 4.062 | LC50DM | 3.93 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.899 | NR-Aromatase | 0.355 |
| NR-ER | 0.576 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.432 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.595 | SR-HSE | 0.184 |
| SR-MMP | 0.921 | SR-p53 | 0.67 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.