Compound information
- Natural Products
- ZC1162033
- Molecular Formula
- C10H7BrF2O2
- Molecular Weight
- 275.959748004 g/mol
- Structure
-
- IUPAC Name
- 4-bromo-4,4-difluoro-1-phenyl-butane-1,3-dione
- InChI
- InChI=1S/C10H7BrF2O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- GLCNHCGZVUHBQG-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)Br)c1ccccc1
- Source
- ZINC000100446478
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 | 2.194 |
| LogS | -2.972 | LogD | 2.128 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.001 |
| HIA | 0.981 | F20 % | 0.983 |
| F30 % | 0.891 | Caco-2 | -4.411 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 25.738 |
| VD | 1.669 | Fu | 0.871 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.833 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.709 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.583 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 0.366 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.162 | CYP2E1 substrate | 0.499 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.134 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.876 | CL | 8.672 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.625 | Rat Oral Acute Toxicity | 0.896 |
| FDAMDD | 0.642 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.865 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.82 | IGC50 | 4.801 |
| LC50FM | 5.246 | LC50DM | 5.641 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.63 |
| NR-AhR | 0.504 | NR-Aromatase | 0.051 |
| NR-ER | 0.645 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.839 | SR-ARE | 0.289 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.23 |
| SR-MMP | 0.936 | SR-p53 | 0.423 |
Similar covalent drugs
No similar covalent drugs found for this compound.