Compound information
- Natural Products
- ZC345580
- Molecular Formula
- C15H16ClN3O4
- Molecular Weight
- 337.082933672 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-2-nitro-phenyl)-[4-(cyclopropanecarbonyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C15H16ClN3O4/c16-11-3-4-12(13(9-11)19(22)23)15(21)18-7-5-17(6-8-18)14(20)10-1-2-10/h3-4,9-10H,1-2,5-8H2
- InChI Key
- ZPOZDGSGSMKHKC-UHFFFAOYSA-N
- SMILES
- O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000025165630
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 83.76 Å2 | LogP | 1.338 |
| LogS | -3.178 | LogD | 1.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.808 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.488 | Caco-2 | -4.446 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.071 | PPB | 81.375 |
| VD | 1.025 | Fu | 0.834 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.481 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.775 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.329 |
| CYP2C9 substrate | 0.932 | CYP2D6 inhibitor | 0.105 |
| CYP2D6 substrate | 0.517 | CYP2E1 substrate | 0.398 |
| CYP3A4 inhibitor | 0.177 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 0.963 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.398 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.895 |
| FDAMDD | 0.672 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.602 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.155 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 3.631 |
| LC50FM | -6.12 | LC50DM | 0.354 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.499 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.445 | NR-Aromatase | 0.025 |
| NR-ER | 0.323 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.213 |
| SR-MMP | 0.007 | SR-p53 | 0.086 |
Similar covalent drugs
No similar covalent drugs found for this compound.