Compound information
- Natural Products
- ZC748069
- Molecular Formula
- C8H6ClF3N2O
- Molecular Weight
- 238.012075152 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[5-(trifluoromethyl)-2-pyridyl]acetamide
- InChI
- InChI=1S/C8H6ClF3N2O/c9-3-7(15)14-6-2-1-5(4-13-6)8(10,11)12/h1-2,4H,3H2,(H,13,14,15)
- InChI Key
- OGOWSXDCGFADJC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(C(F)(F)F)cn1
- Source
- ZINC000040441649
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 1.958 |
| LogS | -2.711 | LogD | 2.379 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.578 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.981 | Caco-2 | -4.648 |
| MDCK | -4.543 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 81.933 |
| VD | 3.609 | Fu | 0.816 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.559 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.603 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.463 | CYP2E1 substrate | 0.452 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 11.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.867 |
| FDAMDD | 0.393 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.816 |
| Eye Irritation | 0.436 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 3.136 |
| LC50FM | 3.785 | LC50DM | 4.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.879 | NR-Aromatase | 0.252 |
| NR-ER | 0.567 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.791 | SR-HSE | 0.913 |
| SR-MMP | 0.688 | SR-p53 | 0.941 |
Similar covalent drugs
No similar covalent drugs found for this compound.