Compound information
- Natural Products
- ZC1660013
- Molecular Formula
- C8H6BrCl2NO
- Molecular Weight
- 280.900981272 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-3-chloro-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C8H6BrCl2NO/c9-6-2-1-5(3-7(6)11)12-8(13)4-10/h1-3H,4H2,(H,12,13)
- InChI Key
- KHPKUHYLKVQBNW-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Br)c(Cl)c1
- Source
- ZINC000002566665
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 | 3.242 |
| LogS | -3.481 | LogD | 3.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.875 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -4.831 |
| MDCK | -4.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 98.403 |
| VD | 1.575 | Fu | 0.909 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.874 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.347 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.447 |
| CYP2D6 substrate | 0.723 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.188 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.43 | CL | 8.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.075 | Rat Oral Acute Toxicity | 0.672 |
| FDAMDD | 0.373 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.957 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.427 | IGC50 | 4.665 |
| LC50FM | 4.765 | LC50DM | 5.245 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.579 |
| NR-AhR | 0.92 | NR-Aromatase | 0.201 |
| NR-ER | 0.61 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.936 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.877 | SR-HSE | 0.94 |
| SR-MMP | 0.905 | SR-p53 | 0.927 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.