Compound information
- Natural Products
- ZC1660567
- Molecular Formula
- C8H6BrCl2NO
- Molecular Weight
- 280.900981272 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromo-4-chloro-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C8H6BrCl2NO/c9-6-3-5(1-2-7(6)11)12-8(13)4-10/h1-3H,4H2,(H,12,13)
- InChI Key
- GRJDVYPAFXZFIH-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(Br)c1
- Source
- ZINC000000559385
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 | 3.186 |
| LogS | -3.448 | LogD | 3.104 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.74 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -5.17 |
| MDCK | -4.504 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 98.017 |
| VD | 1.635 | Fu | 0.924 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.63 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.582 |
| CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.434 | CL | 8.928 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.103 | Rat Oral Acute Toxicity | 0.716 |
| FDAMDD | 0.346 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.944 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.456 | IGC50 | 4.674 |
| LC50FM | 4.79 | LC50DM | 5.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.581 |
| NR-AhR | 0.921 | NR-Aromatase | 0.2 |
| NR-ER | 0.619 | NR-ER-LBD | 0.626 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.94 |
| SR-MMP | 0.899 | SR-p53 | 0.929 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.