Compound information
- Natural Products
- ZC1079042
- Molecular Formula
- C9H9Cl2NO2
- Molecular Weight
- 233.001033888 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-chloro-3-methoxy-phenyl)acetamide
- InChI
- InChI=1S/C9H9Cl2NO2/c1-14-8-4-6(2-3-7(8)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- IBCZFKUUKFFSAW-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)ccc1Cl
- Source
- ZINC000009038940
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 | 2.323 |
| LogS | -2.963 | LogD | 2.328 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.24 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.725 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 93.692 |
| VD | 1.345 | Fu | 1.128 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.672 | CYP2D6 inhibitor | 0.334 |
| CYP2D6 substrate | 0.674 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 12.644 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.669 | Rat Oral Acute Toxicity | 0.239 |
| FDAMDD | 0.178 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.987 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.867 | IGC50 | 4.162 |
| LC50FM | 4.239 | LC50DM | 4.618 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.402 | NR-AR-LBD | 0.556 |
| NR-AhR | 0.911 | NR-Aromatase | 0.184 |
| NR-ER | 0.597 | NR-ER-LBD | 0.621 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.909 |
| SR-MMP | 0.635 | SR-p53 | 0.933 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.