Compound information
- Natural Products
- ZC322492
- Molecular Formula
- C11H13ClN2O3
- Molecular Weight
- 256.061469956 g/mol
- Structure
-
- IUPAC Name
- N-(2-acetamido-5-methoxy-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C11H13ClN2O3/c1-7(15)13-9-4-3-8(17-2)5-10(9)14-11(16)6-12/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
- InChI Key
- TWHJYPUDXLVXPB-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(C)=O)c(NC(=O)CCl)c1
- Source
- ZINC000000818979
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 | 0.632 |
| LogS | -2.383 | LogD | 0.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.018 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -4.802 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 80.343 |
| VD | 1.162 | Fu | 0.753 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.371 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.834 | CYP2E1 substrate | 0.74 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 9.342 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.359 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.132 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.047 | Respiratory Toxicity | 0.598 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.672 | IGC50 | 3.012 |
| LC50FM | 3.69 | LC50DM | 3.686 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.592 |
| NR-AhR | 0.839 | NR-Aromatase | 0.037 |
| NR-ER | 0.546 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.972 |
| SR-ATAD5 | 0.897 | SR-HSE | 0.758 |
| SR-MMP | 0.018 | SR-p53 | 0.919 |
Similar covalent drugs
No similar covalent drugs found for this compound.