Compound information
- Natural Products
- ZC1136761
- Molecular Formula
- C8H5Cl2F3N2O
- Molecular Weight
- 271.9731028 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridyl]acetamide
- InChI
- InChI=1S/C8H5Cl2F3N2O/c9-3-7(16)15-6-2-4(8(11,12)13)1-5(10)14-6/h1-2H,3H2,(H,14,15,16)
- InChI Key
- GAIDQKXWNXQJBC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(C(F)(F)F)cc(Cl)n1
- Source
- ZINC000091695187
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.9 |
| LogS | -3.43 | LogD | 3.131 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.927 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.981 | Caco-2 | -4.95 |
| MDCK | -4.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.965 | PPB | 96.175 |
| VD | 3.005 | Fu | 1.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.853 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.429 | CYP2C9 inhibitor | 0.509 |
| CYP2C9 substrate | 0.058 | CYP2D6 inhibitor | 0.09 |
| CYP2D6 substrate | 0.228 | CYP2E1 substrate | 0.485 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.159 | CL | 11.05 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.06 | Rat Oral Acute Toxicity | 0.685 |
| FDAMDD | 0.279 | Skin Sensitization | 0.723 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.936 |
| Eye Irritation | 0.608 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.047 | IGC50 | 3.797 |
| LC50FM | 4.809 | LC50DM | 5.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.46 |
| NR-AhR | 0.897 | NR-Aromatase | 0.244 |
| NR-ER | 0.494 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.946 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.765 | SR-HSE | 0.901 |
| SR-MMP | 0.776 | SR-p53 | 0.94 |
Similar covalent drugs
No similar covalent drugs found for this compound.