Compound information
- Natural Products
- ZC855948
- Molecular Formula
- C12H13Cl2N3O3
- Molecular Weight
- 317.033396636 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-(4-chloro-2-nitro-phenyl)piperazin-1-yl]ethanone
- InChI
- InChI=1S/C12H13Cl2N3O3/c13-8-12(18)16-5-3-15(4-6-16)10-2-1-9(14)7-11(10)17(19)20/h1-2,7H,3-6,8H2
- InChI Key
- IKPANAFNJMZRKU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000009118006
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.69 Å2 | LogP | 2.31 |
| LogS | -3.313 | LogD | 2.313 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.21 | Pgp substrate | 0.119 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.975 | Caco-2 | -4.663 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.608 | PPB | 96.821 |
| VD | 0.96 | Fu | 0.808 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.867 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.664 |
| CYP2C9 substrate | 0.813 | CYP2D6 inhibitor | 0.206 |
| CYP2D6 substrate | 0.735 | CYP2E1 substrate | 0.814 |
| CYP3A4 inhibitor | 0.37 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.531 | CL | 3.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.713 | Hepatotoxicity | 0.996 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.619 |
| FDAMDD | 0.562 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.739 | Eye Corrosion | 0.908 |
| Eye Irritation | 0.534 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.789 | IGC50 | 4.602 |
| LC50FM | 3.65 | LC50DM | 3.002 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.448 | NR-AR-LBD | 0.651 |
| NR-AhR | 0.679 | NR-Aromatase | 0.034 |
| NR-ER | 0.337 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.508 | SR-ARE | 0.985 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.821 |
| SR-MMP | 0.017 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.