Compound information
- Natural Products
- ZC2545805
- Molecular Formula
- C20H23N3O3
- Molecular Weight
- 353.173941596 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(2-methyl-4-nitro-phenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C20H23N3O3/c1-15-13-18(23(25)26)7-8-19(15)21-20(24)22-11-9-17(10-12-22)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,21,24)
- InChI Key
- IRAPCGQCNVGPSZ-UHFFFAOYSA-N
- SMILES
- Cc1cc([N+](=O)[O-])ccc1NC(=O)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000017073180
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 4.374 |
| LogS | -5.722 | LogD | 4.12 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.376 |
| HIA | 0.971 | F20 % | 0.982 |
| F30 % | 0.9 | Caco-2 | -4.599 |
| MDCK | -5.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.165 | PPB | 97.659 |
| VD | 0.782 | Fu | 1.96 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.065 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.551 |
| CYP2C9 substrate | 0.905 | CYP2D6 inhibitor | 0.858 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.507 |
| CYP3A4 inhibitor | 0.177 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 3.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.185 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.745 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.356 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.228 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.079 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.758 | IGC50 | 4.177 |
| LC50FM | 4.989 | LC50DM | 4.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.712 | NR-Aromatase | 0.383 |
| NR-ER | 0.554 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.415 | SR-ARE | 0.806 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.362 |
| SR-MMP | 0.913 | SR-p53 | 0.462 |
Similar covalent drugs
No similar covalent drugs found for this compound.