Compound information
- Natural Products
- ZC748278
- Molecular Formula
- C8H5ClF3NO
- Molecular Weight
- 223.00117612 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,4,5-trifluorophenyl)acetamide
- InChI
- InChI=1S/C8H5ClF3NO/c9-3-7(14)13-4-1-5(10)8(12)6(11)2-4/h1-2H,3H2,(H,13,14)
- InChI Key
- LIESBFHMAAALGT-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(F)c(F)c(F)c1
- Source
- ZINC000040175491
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.453 |
| LogS | -2.681 | LogD | 2.668 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.942 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.983 | Caco-2 | -4.741 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 73.475 |
| VD | 1.975 | Fu | 0.648 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.88 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.73 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.327 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.156 |
| CYP2D6 substrate | 0.604 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.208 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.199 | CL | 11.122 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.275 | Rat Oral Acute Toxicity | 0.284 |
| FDAMDD | 0.441 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.135 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.682 | IGC50 | 3.973 |
| LC50FM | 4.499 | LC50DM | 5.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.565 |
| NR-AhR | 0.872 | NR-Aromatase | 0.277 |
| NR-ER | 0.434 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.86 | SR-HSE | 0.863 |
| SR-MMP | 0.351 | SR-p53 | 0.904 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.