Compound information
- Natural Products
- ZC1625889
- Molecular Formula
- C8H6Cl3NO
- Molecular Weight
- 236.951496852 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,4-dichlorophenyl)acetamide
- InChI
- InChI=1S/C8H6Cl3NO/c9-4-8(13)12-5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H,12,13)
- InChI Key
- UOCOWKGCPPCUMT-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000000166792
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 | 3.212 |
| LogS | -3.352 | LogD | 3.053 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.878 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.69 |
| MDCK | -4.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 97.57 |
| VD | 2.396 | Fu | 1.35 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.423 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.691 |
| CYP2D6 substrate | 0.713 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.3 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.436 | CL | 10.448 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.169 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.162 | Rat Oral Acute Toxicity | 0.566 |
| FDAMDD | 0.21 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.634 | IGC50 | 4.49 |
| LC50FM | 4.627 | LC50DM | 5.088 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.578 |
| NR-AhR | 0.92 | NR-Aromatase | 0.28 |
| NR-ER | 0.623 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.94 |
| SR-MMP | 0.917 | SR-p53 | 0.94 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.