Compound information
- Natural Products
- ZC826461
- Molecular Formula
- C13H17ClN4O3
- Molecular Weight
- 312.098918084 g/mol
- Structure
-
- IUPAC Name
- 4-(4-chloro-2-nitro-phenyl)-N,N-dimethyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C13H17ClN4O3/c1-15(2)13(19)17-7-5-16(6-8-17)11-4-3-10(14)9-12(11)18(20)21/h3-4,9H,5-8H2,1-2H3
- InChI Key
- HNDRXJBPHVXVKK-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000032860262
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.93 Å2 | LogP | 2.201 |
| LogS | -2.635 | LogD | 2.216 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.936 |
| HIA | 0.95 | F20 % | 0.978 |
| F30 % | 0.771 | Caco-2 | -4.527 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.886 | PPB | 95.695 |
| VD | 0.718 | Fu | 0.666 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.641 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.775 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.522 | CL | 4.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.214 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.889 |
| FDAMDD | 0.393 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.055 |
| Eye Irritation | 0.363 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.788 | IGC50 | 2.89 |
| LC50FM | 2.669 | LC50DM | 0.9 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.511 | NR-Aromatase | 0.11 |
| NR-ER | 0.333 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.784 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.118 |
| SR-MMP | 0.02 | SR-p53 | 0.138 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.