Compound information
- Natural Products
- ZC298624
- Molecular Formula
- C8H7BrN2O3
- Molecular Weight
- 257.964004184 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-(4-nitrophenyl)acetamide
- InChI
- InChI=1S/C8H7BrN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
- InChI Key
- XSKCUIFGKBMFOW-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005513639
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 | 1.808 |
| LogS | -2.991 | LogD | 1.916 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.986 |
| F30 % | 0.862 | Caco-2 | -4.785 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 67.767 |
| VD | 0.816 | Fu | 0.381 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.9 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.524 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.814 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.715 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.939 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 7.64 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.571 | Rat Oral Acute Toxicity | 0.413 |
| FDAMDD | 0.132 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.566 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 4.251 |
| LC50FM | 4.842 | LC50DM | 4.961 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.378 |
| NR-AhR | 0.923 | NR-Aromatase | 0.06 |
| NR-ER | 0.626 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.59 |
| SR-MMP | 0.705 | SR-p53 | 0.822 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.