Compound information
- Natural Products
- ZC1114514
- Molecular Formula
- C8H5Cl2F3N2O
- Molecular Weight
- 271.9731028 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-chloro-5-(trifluoromethyl)-2-pyridyl]acetamide
- InChI
- InChI=1S/C8H5Cl2F3N2O/c9-2-6(16)15-7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2,(H,14,15,16)
- InChI Key
- RZONLVHKPUSMDC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ncc(C(F)(F)F)cc1Cl
- Source
- ZINC000000157724
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 | 2.064 |
| LogS | -3.002 | LogD | 2.786 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.946 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.982 | Caco-2 | -4.517 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 92.337 |
| VD | 5.759 | Fu | 1.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.823 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.483 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 0.282 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.762 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 10.979 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.93 | Rat Oral Acute Toxicity | 0.785 |
| FDAMDD | 0.326 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.068 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.903 | IGC50 | 3.77 |
| LC50FM | 4.563 | LC50DM | 4.411 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.835 | NR-Aromatase | 0.258 |
| NR-ER | 0.441 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.937 |
| SR-MMP | 0.26 | SR-p53 | 0.942 |
Similar covalent drugs
No similar covalent drugs found for this compound.