Compound information
- Natural Products
- ZC1078760
- Molecular Formula
- C9H9Cl2NO
- Molecular Weight
- 217.006119268 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-chloro-4-methyl-phenyl)acetamide
- InChI
- InChI=1S/C9H9Cl2NO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- XHKYKSAIETVAAH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1Cl
- Source
- ZINC000000122431
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 | 3.056 |
| LogS | -3.185 | LogD | 3.071 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.545 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.982 | Caco-2 | -4.691 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 97.086 |
| VD | 1.419 | Fu | 1.163 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.869 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.849 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 0.953 | CYP2D6 inhibitor | 0.342 |
| CYP2D6 substrate | 0.728 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.497 | CL | 11.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.541 | Rat Oral Acute Toxicity | 0.339 |
| FDAMDD | 0.123 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.108 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.054 | IGC50 | 4.191 |
| LC50FM | 4.329 | LC50DM | 5.312 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.328 | NR-AR-LBD | 0.552 |
| NR-AhR | 0.908 | NR-Aromatase | 0.124 |
| NR-ER | 0.611 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.92 |
| SR-MMP | 0.759 | SR-p53 | 0.924 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.