Compound information
- Natural Products
- ZC1079130
- Molecular Formula
- C9H9Cl2NO2
- Molecular Weight
- 233.001033888 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-chloro-4-methoxy-phenyl)acetamide
- InChI
- InChI=1S/C9H9Cl2NO2/c1-14-8-3-2-6(4-7(8)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- GKEFUXJDYQAQTF-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1Cl
- Source
- ZINC000003289284
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.341 |
| LogS | -2.915 | LogD | 2.453 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.296 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.709 |
| MDCK | -4.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 94.986 |
| VD | 1.248 | Fu | 1.094 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 0.793 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.639 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 12.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.694 | Rat Oral Acute Toxicity | 0.267 |
| FDAMDD | 0.123 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.124 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.811 | IGC50 | 4.136 |
| LC50FM | 4.281 | LC50DM | 4.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.448 | NR-AR-LBD | 0.552 |
| NR-AhR | 0.908 | NR-Aromatase | 0.219 |
| NR-ER | 0.651 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.886 | SR-HSE | 0.912 |
| SR-MMP | 0.797 | SR-p53 | 0.932 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.