Compound information
- Natural Products
- ZC167322
- Molecular Formula
- C9H7FN2O
- Molecular Weight
- 178.054241064 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(4-fluorophenyl)acetamide
- InChI
- InChI=1S/C9H7FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
- InChI Key
- GZWVZXOFWQGSRB-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(F)cc1
- Source
- ZINC000000064957
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.13 |
| LogS | -2.223 | LogD | 1.339 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.943 | Pgp substrate | 0.938 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.685 |
| MDCK | -5.395 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 67.747 |
| VD | 0.857 | Fu | 0.343 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.328 | CYP2C19 substrate | 0.836 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.926 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.577 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.76 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.407 | CL | 10.66 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.158 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.207 | Rat Oral Acute Toxicity | 0.665 |
| FDAMDD | 0.297 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.89 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.053 | IGC50 | 2.329 |
| LC50FM | 3.148 | LC50DM | 4.861 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.832 | NR-Aromatase | 0.043 |
| NR-ER | 0.272 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.494 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.083 |
| SR-MMP | 0.014 | SR-p53 | 0.313 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.