Compound information
- Natural Products
- ZC179289
- Molecular Formula
- C8H4F2O2
- Molecular Weight
- 170.017935808 g/mol
- Structure
-
- IUPAC Name
- 2-(2,4-difluorophenyl)-2-oxo-acetaldehyde
- InChI
- InChI=1S/C8H4F2O2/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-4H
- InChI Key
- AZBQYELTMQNVST-UHFFFAOYSA-N
- SMILES
- O=CC(=O)c1ccc(F)cc1F
- Source
- ZINC000002524869
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.43 |
| LogS | -1.954 | LogD | 1.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.428 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 80.753 |
| VD | 1.307 | Fu | 0.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.912 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.879 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.577 | CYP2E1 substrate | 0.879 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.514 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 7.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.209 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.974 | Rat Oral Acute Toxicity | 0.26 |
| FDAMDD | 0.193 | Skin Sensitization | 0.759 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.165 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.413 | IGC50 | 4.424 |
| LC50FM | 5.001 | LC50DM | 5.256 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.009 | NR-Aromatase | 0.037 |
| NR-ER | 0.216 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.528 | SR-HSE | 0.083 |
| SR-MMP | 0.057 | SR-p53 | 0.625 |
Similar covalent drugs
No similar covalent drugs found for this compound.