Compound information
- Natural Products
- ZC255047
- Molecular Formula
- C10H10N2O4
- Molecular Weight
- 222.0640568 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-5H,6H2,1H3,(H,11,14)
- InChI Key
- KCXJQNDNGLRYBN-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003885163
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 89.31 Å2 | LogP | 1.106 |
| LogS | -2.314 | LogD | 1.187 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.016 |
| HIA | 0.958 | F20 % | 0.991 |
| F30 % | 0.852 | Caco-2 | -4.677 |
| MDCK | -4.849 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 57.136 |
| VD | 0.537 | Fu | 0.208 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.896 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.234 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.101 |
| CYP2C9 substrate | 0.953 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.682 | CYP2E1 substrate | 0.697 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.694 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 7.383 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.11 | Rat Oral Acute Toxicity | 0.099 |
| FDAMDD | 0.088 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.04 |
| Eye Irritation | 0.913 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.353 | IGC50 | 3.164 |
| LC50FM | 3.749 | LC50DM | 3.785 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.857 | NR-Aromatase | 0.045 |
| NR-ER | 0.464 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.586 | SR-ARE | 0.082 |
| SR-ATAD5 | 0.491 | SR-HSE | 0.089 |
| SR-MMP | 0.352 | SR-p53 | 0.226 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.