Compound information
- Natural Products
- ZC195855
- Molecular Formula
- C8H8FNO
- Molecular Weight
- 153.058992096 g/mol
- Structure
-
- IUPAC Name
- 2-fluoro-N-phenyl-acetamide
- InChI
- InChI=1S/C8H8FNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
- InChI Key
- FKVIYERFOLSTTM-UHFFFAOYSA-N
- SMILES
- O=C(CF)Nc1ccccc1
- Source
- ZINC000002040810
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.101 |
| LogS | -1.755 | LogD | 1.178 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.59 |
| MDCK | -4.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 54.96 |
| VD | 0.771 | Fu | 0.293 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.455 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.235 | CYP2E1 substrate | 0.855 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.711 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.661 | CL | 11.757 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.835 | Rat Oral Acute Toxicity | 0.986 |
| FDAMDD | 0.048 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.324 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.212 | IGC50 | 2.692 |
| LC50FM | 3.425 | LC50DM | 4.246 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.296 | NR-Aromatase | 0.051 |
| NR-ER | 0.545 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.061 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.094 |
| SR-MMP | 0.02 | SR-p53 | 0.082 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.