Compound information
- Natural Products
- ZC1652272
- Molecular Formula
- C10H6ClF3N2O
- Molecular Weight
- 262.012075152 g/mol
- Structure
-
- IUPAC Name
- N-[3-chloro-4-(trifluoromethyl)phenyl]-2-cyano-acetamide
- InChI
- InChI=1S/C10H6ClF3N2O/c11-8-5-6(16-9(17)3-4-15)1-2-7(8)10(12,13)14/h1-2,5H,3H2,(H,16,17)
- InChI Key
- NPSGTGPZKQTDPC-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
- Source
- ZINC000072226802
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 | 2.816 |
| LogS | -3.435 | LogD | 3.166 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.977 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.975 | Caco-2 | -4.704 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.904 | PPB | 87.898 |
| VD | 1.547 | Fu | 1.047 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.885 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.598 |
| CYP2D6 substrate | 0.648 | CYP2E1 substrate | 0.824 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.211 | CL | 11.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.375 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.657 |
| FDAMDD | 0.796 | Skin Sensitization | 0.911 |
| Carcinogenicity | 0.106 | Eye Corrosion | 0.546 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.63 | IGC50 | 3.725 |
| LC50FM | 3.916 | LC50DM | 6.7 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.86 | NR-Aromatase | 0.072 |
| NR-ER | 0.266 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.706 | SR-ARE | 0.282 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.285 |
| SR-MMP | 0.196 | SR-p53 | 0.806 |
Similar covalent drugs
No similar covalent drugs found for this compound.