Compound information
- Natural Products
- ZC50301
- Molecular Formula
- C8H5NO4
- Molecular Weight
- 179.02185764 g/mol
- Structure
-
- IUPAC Name
- 2-(4-nitrophenyl)-2-oxo-acetaldehyde
- InChI
- InChI=1S/C8H5NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H
- InChI Key
- ILVKBBGIGNSVDO-UHFFFAOYSA-N
- SMILES
- O=CC(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000001579097
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 1.27 |
| LogS | -2.404 | LogD | 1.2 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.91 | Caco-2 | -4.696 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.189 | PPB | 67.959 |
| VD | 0.834 | Fu | 0.766 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.332 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.909 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.117 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.541 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.293 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.397 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 5.389 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.136 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.928 | Eye Corrosion | 0.973 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.674 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.736 | IGC50 | 4.635 |
| LC50FM | 4.937 | LC50DM | 4.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.422 |
| NR-AhR | 0.015 | NR-Aromatase | 0.038 |
| NR-ER | 0.559 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.68 | SR-HSE | 0.18 |
| SR-MMP | 0.392 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.