Compound information
- Natural Products
- ZC1650166
- Molecular Formula
- C10H6ClF3N2O
- Molecular Weight
- 262.012075152 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-acetamide
- InChI
- InChI=1S/C10H6ClF3N2O/c11-8-2-1-6(16-9(17)3-4-15)5-7(8)10(12,13)14/h1-2,5H,3H2,(H,16,17)
- InChI Key
- YOSCREVIYGDSSP-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000036882928
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 2.771 |
| LogS | -3.497 | LogD | 2.992 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.958 | Pgp substrate | 0.942 |
| HIA | 0.961 | F20 % | 0.935 |
| F30 % | 0.954 | Caco-2 | -4.953 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.885 | PPB | 89.758 |
| VD | 1.652 | Fu | 1.084 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.571 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.903 | CYP2D6 inhibitor | 0.481 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.734 |
| CYP3A4 inhibitor | 0.257 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.22 | CL | 11.705 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.296 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.718 |
| FDAMDD | 0.814 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.348 |
| Eye Irritation | 0.882 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.735 | IGC50 | 3.777 |
| LC50FM | 3.898 | LC50DM | 6.778 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.861 | NR-Aromatase | 0.069 |
| NR-ER | 0.263 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.711 | SR-ARE | 0.247 |
| SR-ATAD5 | 0.489 | SR-HSE | 0.247 |
| SR-MMP | 0.176 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.