Compound information
- Natural Products
- ZC2533199
- Molecular Formula
- C19H21N3O3
- Molecular Weight
- 339.158291532 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(4-nitrophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H21N3O3/c23-19(20-17-6-8-18(9-7-17)22(24)25)21-12-10-16(11-13-21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,20,23)
- InChI Key
- IOTWCJJUAOLVPK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000005042070
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 4.088 |
| LogS | -5.601 | LogD | 4.056 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.165 | Pgp substrate | 0.378 |
| HIA | 0.972 | F20 % | 0.995 |
| F30 % | 0.892 | Caco-2 | -4.925 |
| MDCK | -5.101 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 98.254 |
| VD | 0.758 | Fu | 1.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.146 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.546 |
| CYP2C9 substrate | 0.917 | CYP2D6 inhibitor | 0.602 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.718 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.326 | CL | 5.178 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.769 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.172 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.364 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.338 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.398 | Respiratory Toxicity | 0.515 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 4.266 |
| LC50FM | 4.632 | LC50DM | 4.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.859 | NR-Aromatase | 0.581 |
| NR-ER | 0.685 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.404 |
| SR-MMP | 0.94 | SR-p53 | 0.588 |
Similar covalent drugs
No similar covalent drugs found for this compound.