Compound information
- Natural Products
- ZC1079310
- Molecular Formula
- C9H9Cl2NO
- Molecular Weight
- 217.006119268 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-chloro-3-methyl-phenyl)acetamide
- InChI
- InChI=1S/C9H9Cl2NO/c1-6-4-7(2-3-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- LKFPDBUGLNXOIP-UHFFFAOYSA-N
- SMILES
- Cc1cc(NC(=O)CCl)ccc1Cl
- Source
- ZINC000008336208
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.941 |
| LogS | -3.151 | LogD | 3.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.693 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.794 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 98.184 |
| VD | 1.605 | Fu | 1.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.864 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.748 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.15 |
| CYP2C9 substrate | 0.95 | CYP2D6 inhibitor | 0.239 |
| CYP2D6 substrate | 0.714 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.488 | CL | 11.867 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.413 | Rat Oral Acute Toxicity | 0.349 |
| FDAMDD | 0.195 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.059 | IGC50 | 4.18 |
| LC50FM | 4.323 | LC50DM | 5.313 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.532 |
| NR-AhR | 0.908 | NR-Aromatase | 0.123 |
| NR-ER | 0.581 | NR-ER-LBD | 0.596 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.867 | SR-HSE | 0.918 |
| SR-MMP | 0.701 | SR-p53 | 0.924 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.