Compound information
- Natural Products
- ZC254556
- Molecular Formula
- C10H9NO4
- Molecular Weight
- 207.053157768 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H9NO4/c1-7(12)6-10(13)8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
- InChI Key
- UUFHFNDYTYXICJ-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000100084126
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 1.401 |
| LogS | -3.073 | LogD | 1.451 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.008 |
| HIA | 0.971 | F20 % | 0.993 |
| F30 % | 0.966 | Caco-2 | -4.52 |
| MDCK | -4.561 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 56.201 |
| VD | 0.615 | Fu | 0.335 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.221 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.365 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.554 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.209 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.707 | CL | 5.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.848 | Rat Oral Acute Toxicity | 0.302 |
| FDAMDD | 0.09 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.848 | Eye Corrosion | 0.574 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.629 | IGC50 | 4.269 |
| LC50FM | 4.866 | LC50DM | 3.819 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.264 | NR-Aromatase | 0.037 |
| NR-ER | 0.539 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.428 | SR-ARE | 0.127 |
| SR-ATAD5 | 0.548 | SR-HSE | 0.069 |
| SR-MMP | 0.087 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.