Compound information
- Natural Products
- ZC298646
- Molecular Formula
- C10H8Cl2N2O4
- Molecular Weight
- 289.986112096 g/mol
- Structure
-
- IUPAC Name
- 2,2-dichloro-N-[2-(4-nitrophenyl)-2-oxo-ethyl]acetamide
- InChI
- InChI=1S/C10H8Cl2N2O4/c11-9(12)10(16)13-5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,9H,5H2,(H,13,16)
- InChI Key
- ZVLXQMXOFISFJJ-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000101362692
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 89.31 Å2 | LogP | 1.795 |
| LogS | -3.103 | LogD | 1.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.0 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.873 | Caco-2 | -4.649 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.814 | PPB | 85.086 |
| VD | 0.732 | Fu | 0.873 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.546 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.635 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.659 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.191 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.245 | CYP2E1 substrate | 0.572 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 5.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.809 |
| Mutagenicity | 0.982 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.025 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.621 | Eye Corrosion | 0.574 |
| Eye Irritation | 0.684 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.269 | IGC50 | 3.795 |
| LC50FM | 4.612 | LC50DM | 3.319 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.406 | NR-AR-LBD | 0.392 |
| NR-AhR | 0.652 | NR-Aromatase | 0.13 |
| NR-ER | 0.579 | NR-ER-LBD | 0.63 |
| NR-PPAR-gamma | 0.672 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.776 | SR-HSE | 0.25 |
| SR-MMP | 0.198 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.