Compound information
- Natural Products
- ZC173723
- Molecular Formula
- C9H7NO4
- Molecular Weight
- 193.037507704 g/mol
- Structure
-
- IUPAC Name
- 3-(4-nitrophenyl)-3-oxo-propanal
- InChI
- InChI=1S/C9H7NO4/c11-6-5-9(12)7-1-3-8(4-2-7)10(13)14/h1-4,6H,5H2
- InChI Key
- RWPYTAFTBKEGMP-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000101838002
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 1.156 |
| LogS | -2.746 | LogD | 1.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.126 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.969 | Caco-2 | -4.468 |
| MDCK | -4.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.638 | PPB | 53.343 |
| VD | 0.864 | Fu | 0.158 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.162 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.082 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.5 | CYP2E1 substrate | 0.811 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.208 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.779 | CL | 5.834 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.989 | Rat Oral Acute Toxicity | 0.254 |
| FDAMDD | 0.114 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.688 | Eye Corrosion | 0.218 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.67 | IGC50 | 4.176 |
| LC50FM | 4.546 | LC50DM | 4.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.418 |
| NR-AhR | 0.383 | NR-Aromatase | 0.044 |
| NR-ER | 0.705 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.712 | SR-ARE | 0.31 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.126 |
| SR-MMP | 0.13 | SR-p53 | 0.529 |
Similar covalent drugs
No similar covalent drugs found for this compound.