Compound information
- Natural Products
- ZC264385
- Molecular Formula
- C9H9ClN2O4
- Molecular Weight
- 244.025084448 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-methoxy-5-nitro-phenyl)acetamide
- InChI
- InChI=1S/C9H9ClN2O4/c1-16-8-3-6(11-9(13)5-10)2-7(4-8)12(14)15/h2-4H,5H2,1H3,(H,11,13)
- InChI Key
- KTCKXGYYBWCATN-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)cc([N+](=O)[O-])c1
- Source
- ZINC000022638115
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.47 Å2 | LogP | 1.976 |
| LogS | -2.858 | LogD | 2.104 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.001 |
| HIA | 0.956 | F20 % | 0.963 |
| F30 % | 0.915 | Caco-2 | -4.843 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 95.737 |
| VD | 0.695 | Fu | 0.834 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.921 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.936 |
| CYP2D6 substrate | 0.634 | CYP2E1 substrate | 0.126 |
| CYP3A4 inhibitor | 0.956 | CYP3A4 substrate | 0.727 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 9.955 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.398 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.171 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.573 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.752 | IGC50 | 3.613 |
| LC50FM | 4.446 | LC50DM | 4.118 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.891 | NR-Aromatase | 0.098 |
| NR-ER | 0.606 | NR-ER-LBD | 0.618 |
| NR-PPAR-gamma | 0.896 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.857 |
| SR-MMP | 0.574 | SR-p53 | 0.932 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.