Compound information
- Natural Products
- ZC1070702
- Molecular Formula
- C10H6F4O2
- Molecular Weight
- 234.030392312 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
- InChI Key
- KEZLARPKXOHKJS-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
- Source
- ZINC000100013982
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.251 |
| LogS | -3.405 | LogD | 2.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.003 |
| HIA | 0.98 | F20 % | 0.99 |
| F30 % | 0.964 | Caco-2 | -4.482 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 22.355 |
| VD | 2.174 | Fu | 1.084 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.493 |
| CYP2A6 substrate | 0.695 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.619 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.239 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.321 | CYP2E1 substrate | 0.484 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.326 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.579 | CL | 10.017 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.205 | Rat Oral Acute Toxicity | 0.643 |
| FDAMDD | 0.697 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.764 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.025 | IGC50 | 3.765 |
| LC50FM | 4.877 | LC50DM | 5.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.325 |
| NR-AhR | 0.313 | NR-Aromatase | 0.063 |
| NR-ER | 0.673 | NR-ER-LBD | 0.525 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.163 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.132 |
| SR-MMP | 0.903 | SR-p53 | 0.379 |
Similar covalent drugs
No similar covalent drugs found for this compound.