Compound information
- Natural Products
- ZC346130
- Molecular Formula
- C16H19N3O5
- Molecular Weight
- 333.132470708 g/mol
- Structure
-
- IUPAC Name
- [4-(cyclopropanecarbonyl)piperazin-1-yl]-(4-methoxy-3-nitro-phenyl)methanone
- InChI
- InChI=1S/C16H19N3O5/c1-24-14-5-4-12(10-13(14)19(22)23)16(21)18-8-6-17(7-9-18)15(20)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3
- InChI Key
- IEOJGKPMBDHGJK-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1[N+](=O)[O-]
- Source
- ZINC000012887262
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 92.99 Å2 | LogP | 0.669 |
| LogS | -2.272 | LogD | 1.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.926 |
| HIA | 0.968 | F20 % | 0.947 |
| F30 % | 0.423 | Caco-2 | -4.41 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 62.856 |
| VD | 0.754 | Fu | 0.552 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.435 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.15 |
| CYP2C9 substrate | 0.801 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.347 | CYP2E1 substrate | 0.535 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.478 | CL | 1.412 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.838 |
| FDAMDD | 0.431 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 2.826 |
| LC50FM | -8.067 | LC50DM | -0.929 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.59 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.314 | NR-Aromatase | 0.023 |
| NR-ER | 0.407 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.477 |
| SR-ATAD5 | 0.505 | SR-HSE | 0.18 |
| SR-MMP | 0.011 | SR-p53 | 0.105 |
Similar covalent drugs
No similar covalent drugs found for this compound.