Compound information
- Natural Products
- ZC297399
- Molecular Formula
- C11H13ClN2O3
- Molecular Weight
- 256.061469956 g/mol
- Structure
-
- IUPAC Name
- N-(4-acetamido-3-methoxy-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C11H13ClN2O3/c1-7(15)13-9-4-3-8(5-10(9)17-2)14-11(16)6-12/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
- InChI Key
- LJWRDKRIXPJVSW-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)ccc1NC(C)=O
- Source
- ZINC000003081006
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 0.887 |
| LogS | -2.111 | LogD | 1.15 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.864 | Pgp substrate | 0.027 |
| HIA | 0.953 | F20 % | 0.987 |
| F30 % | 0.951 | Caco-2 | -4.942 |
| MDCK | -5.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 81.183 |
| VD | 1.002 | Fu | 0.605 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.414 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.913 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.809 | CYP2E1 substrate | 0.775 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 10.497 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.212 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.203 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.28 | Respiratory Toxicity | 0.713 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 2.836 |
| LC50FM | 3.523 | LC50DM | 3.728 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.467 | NR-AR-LBD | 0.526 |
| NR-AhR | 0.911 | NR-Aromatase | 0.042 |
| NR-ER | 0.633 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.896 | SR-HSE | 0.813 |
| SR-MMP | 0.064 | SR-p53 | 0.928 |
Similar covalent drugs
No similar covalent drugs found for this compound.