Compound information
- Natural Products
- ZC752709
- Molecular Formula
- C10H7F3O2
- Molecular Weight
- 216.039814124 g/mol
- Structure
-
- IUPAC Name
- 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2
- InChI Key
- QRGKDXJGWCBIFV-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)F)c1ccc(F)cc1
- Source
- ZINC000100478883
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.924 |
| LogS | -2.958 | LogD | 1.432 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.007 |
| HIA | 0.983 | F20 % | 0.991 |
| F30 % | 0.97 | Caco-2 | -4.535 |
| MDCK | -4.651 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 34.648 |
| VD | 1.665 | Fu | 0.373 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.5 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.605 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.198 |
| CYP2C9 substrate | 0.43 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.203 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.525 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.737 | CL | 9.962 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.395 | Rat Oral Acute Toxicity | 0.772 |
| FDAMDD | 0.324 | Skin Sensitization | 0.835 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 4.133 |
| LC50FM | 5.017 | LC50DM | 4.427 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.526 |
| NR-AhR | 0.118 | NR-Aromatase | 0.044 |
| NR-ER | 0.456 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.056 |
| SR-MMP | 0.719 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.