Compound information
- Natural Products
- ZC164856
- Molecular Formula
- C9H10ClNO2
- Molecular Weight
- 199.04000624 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2-methoxyphenyl)acetamide
- InChI
- InChI=1S/C9H10ClNO2/c1-13-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- IBXYYSDKRPMGKD-UHFFFAOYSA-N
- SMILES
- COc1ccccc1NC(=O)CCl
- Source
- ZINC000000153382
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.387 |
| LogS | -1.984 | LogD | 1.511 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.326 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.965 | Caco-2 | -4.572 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 69.306 |
| VD | 1.506 | Fu | 0.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.507 |
| CYP2C19 inhibitor | 0.3 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.201 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.286 | CYP2E1 substrate | 0.769 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.762 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 11.849 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.678 | Rat Oral Acute Toxicity | 0.843 |
| FDAMDD | 0.038 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.105 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.607 | IGC50 | 3.036 |
| LC50FM | 3.761 | LC50DM | 3.792 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.531 |
| NR-AhR | 0.89 | NR-Aromatase | 0.087 |
| NR-ER | 0.483 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.859 | SR-HSE | 0.852 |
| SR-MMP | 0.028 | SR-p53 | 0.909 |
Similar covalent drugs
No similar covalent drugs found for this compound.