Compound information
- Natural Products
- ZC733214
- Molecular Formula
- C10H8F2O2
- Molecular Weight
- 198.049235936 g/mol
- Structure
-
- IUPAC Name
- 1-(2,4-difluorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H8F2O2/c1-6(13)4-10(14)8-3-2-7(11)5-9(8)12/h2-3,5H,4H2,1H3
- InChI Key
- RJMFODAPVGCRSX-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(F)cc1F
- Source
- ZINC000100238362
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.612 |
| LogS | -2.671 | LogD | 1.502 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.932 | Pgp substrate | 0.008 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.982 | Caco-2 | -4.354 |
| MDCK | -4.59 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 66.081 |
| VD | 1.104 | Fu | 0.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.626 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.548 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.17 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.412 | CYP2E1 substrate | 0.364 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.244 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.529 | CL | 8.524 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.28 | Rat Oral Acute Toxicity | 0.583 |
| FDAMDD | 0.269 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.723 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.555 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.828 | IGC50 | 3.941 |
| LC50FM | 4.763 | LC50DM | 4.514 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.083 | NR-Aromatase | 0.034 |
| NR-ER | 0.236 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.048 |
| SR-MMP | 0.011 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.