Compound information
- Natural Products
- ZC1079416
- Molecular Formula
- C8H6Cl2FNO
- Molecular Weight
- 220.981047392 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-chloro-3-fluoro-phenyl)acetamide
- InChI
- InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H,12,13)
- InChI Key
- MDWWEKZOGOWJJO-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(F)c1
- Source
- ZINC000008730456
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.642 |
| LogS | -3.036 | LogD | 2.764 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.644 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.725 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 90.67 |
| VD | 2.011 | Fu | 1.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.869 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.75 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.166 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.406 |
| CYP2D6 substrate | 0.695 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.169 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 11.674 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.322 | Rat Oral Acute Toxicity | 0.633 |
| FDAMDD | 0.304 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.107 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.889 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.44 | IGC50 | 4.33 |
| LC50FM | 4.565 | LC50DM | 5.348 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.328 | NR-AR-LBD | 0.574 |
| NR-AhR | 0.903 | NR-Aromatase | 0.178 |
| NR-ER | 0.582 | NR-ER-LBD | 0.607 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.869 | SR-HSE | 0.917 |
| SR-MMP | 0.705 | SR-p53 | 0.925 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.