Compound information
- Natural Products
- ZC1400756
- Molecular Formula
- C21H21N3O4
- Molecular Weight
- 379.153206152 g/mol
- Structure
-
- IUPAC Name
- [4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitro-phenyl]-phenyl-methanone
- InChI
- InChI=1S/C21H21N3O4/c25-20(15-4-2-1-3-5-15)17-8-9-18(19(14-17)24(27)28)22-10-12-23(13-11-22)21(26)16-6-7-16/h1-5,8-9,14,16H,6-7,10-13H2
- InChI Key
- BWZXZHLZEFFCAI-UHFFFAOYSA-N
- SMILES
- O=C(c1ccccc1)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1
- Source
- ZINC000012527445
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 83.76 Å2 | LogP | 3.345 |
| LogS | -4.146 | LogD | 3.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.31 | Pgp substrate | 0.276 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.871 | Caco-2 | -4.341 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 94.98 |
| VD | 1.563 | Fu | 1.604 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.146 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.936 |
| CYP2C9 substrate | 0.887 | CYP2D6 inhibitor | 0.147 |
| CYP2D6 substrate | 0.789 | CYP2E1 substrate | 0.311 |
| CYP3A4 inhibitor | 0.381 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.784 | CL | 0.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.364 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.967 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.649 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.574 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.216 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.836 | IGC50 | 4.462 |
| LC50FM | -4.277 | LC50DM | -2.235 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.786 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.667 | NR-Aromatase | 0.038 |
| NR-ER | 0.802 | NR-ER-LBD | 0.611 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.71 | SR-HSE | 0.35 |
| SR-MMP | 0.437 | SR-p53 | 0.525 |
Similar covalent drugs
No similar covalent drugs found for this compound.