Compound information
- Natural Products
- ZC164251
- Molecular Formula
- C8H7FN2O3
- Molecular Weight
- 198.044070304 g/mol
- Structure
-
- IUPAC Name
- 2-fluoro-N-(4-nitrophenyl)acetamide
- InChI
- InChI=1S/C8H7FN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
- InChI Key
- FTOKDDXGHSEOAJ-UHFFFAOYSA-N
- SMILES
- O=C(CF)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003876129
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 | 1.406 |
| LogS | -2.383 | LogD | 1.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.004 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.657 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.947 | PPB | 58.563 |
| VD | 0.919 | Fu | 0.259 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.887 | CYP2B6 substrate | 0.512 |
| CYP2C19 inhibitor | 0.478 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.091 |
| CYP2C9 substrate | 0.712 | CYP2D6 inhibitor | 0.075 |
| CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.86 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.308 | CL | 8.187 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.094 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.468 | Rat Oral Acute Toxicity | 0.912 |
| FDAMDD | 0.176 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.831 | Eye Corrosion | 0.939 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.571 | IGC50 | 3.5 |
| LC50FM | 4.128 | LC50DM | 3.843 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.864 | NR-Aromatase | 0.062 |
| NR-ER | 0.625 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.535 | SR-ARE | 0.439 |
| SR-ATAD5 | 0.567 | SR-HSE | 0.137 |
| SR-MMP | 0.514 | SR-p53 | 0.705 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.