Compound information
- Natural Products
- ZC256429
- Molecular Formula
- C8H7ClN2O3
- Molecular Weight
- 214.014519764 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-nitrophenyl)acetamide
- InChI
- InChI=1S/C8H7ClN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
- InChI Key
- AZURFBCEYQYATI-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003882252
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 1.663 |
| LogS | -2.732 | LogD | 1.846 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.962 | Caco-2 | -4.728 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 71.088 |
| VD | 0.94 | Fu | 0.441 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.096 |
| CYP2C9 substrate | 0.649 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.687 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 8.212 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.588 | Rat Oral Acute Toxicity | 0.502 |
| FDAMDD | 0.092 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.777 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.614 | IGC50 | 3.685 |
| LC50FM | 4.247 | LC50DM | 3.998 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.547 |
| NR-AhR | 0.926 | NR-Aromatase | 0.102 |
| NR-ER | 0.659 | NR-ER-LBD | 0.696 |
| NR-PPAR-gamma | 0.926 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.876 | SR-HSE | 0.897 |
| SR-MMP | 0.856 | SR-p53 | 0.941 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.