Compound information
- Natural Products
- ZC2075910
- Molecular Formula
- C9H6Cl2F3NO
- Molecular Weight
- 270.977853832 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H6Cl2F3NO/c10-4-8(16)15-5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2,(H,15,16)
- InChI Key
- SFFFBHOVGWZKNP-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000003165707
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.399 |
| LogS | -3.555 | LogD | 3.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.319 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.978 | Caco-2 | -4.93 |
| MDCK | -4.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.54 | PPB | 97.077 |
| VD | 5.179 | Fu | 1.73 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.974 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.389 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.747 |
| CYP2D6 substrate | 0.614 | CYP2E1 substrate | 0.914 |
| CYP3A4 inhibitor | 0.263 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.152 | CL | 13.28 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.141 | Rat Oral Acute Toxicity | 0.69 |
| FDAMDD | 0.637 | Skin Sensitization | 0.711 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.987 |
| Eye Irritation | 0.63 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.672 | IGC50 | 4.26 |
| LC50FM | 4.816 | LC50DM | 6.371 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.429 |
| NR-AhR | 0.888 | NR-Aromatase | 0.441 |
| NR-ER | 0.605 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.945 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.926 |
| SR-MMP | 0.87 | SR-p53 | 0.946 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.