Compound information
- Natural Products
- ZC739425
- Molecular Formula
- C8H6ClF3N2O
- Molecular Weight
- 238.012075152 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(trifluoromethyl)-2-pyridyl]acetamide
- InChI
- InChI=1S/C8H6ClF3N2O/c9-4-7(15)14-6-3-5(1-2-13-6)8(10,11)12/h1-3H,4H2,(H,13,14,15)
- InChI Key
- DVILODWOPBFGNU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(C(F)(F)F)ccn1
- Source
- ZINC002325903723
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 | 2.059 |
| LogS | -2.669 | LogD | 2.353 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.604 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.651 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 83.484 |
| VD | 1.966 | Fu | 0.851 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.857 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.492 | CYP2C9 inhibitor | 0.26 |
| CYP2C9 substrate | 0.221 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.453 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 11.235 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.235 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.882 |
| FDAMDD | 0.353 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.87 |
| Eye Irritation | 0.656 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.734 | IGC50 | 3.287 |
| LC50FM | 3.76 | LC50DM | 4.673 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.339 | NR-AR-LBD | 0.436 |
| NR-AhR | 0.862 | NR-Aromatase | 0.278 |
| NR-ER | 0.535 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.907 |
| SR-MMP | 0.728 | SR-p53 | 0.934 |
Similar covalent drugs
No similar covalent drugs found for this compound.