Compound information
- Natural Products
- ZC1190482
- Molecular Formula
- C10H5F5O2
- Molecular Weight
- 252.0209705 g/mol
- Structure
-
- IUPAC Name
- 1-(2,4-difluorophenyl)-4,4,4-trifluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H5F5O2/c11-5-1-2-6(7(12)3-5)8(16)4-9(17)10(13,14)15/h1-3H,4H2
- InChI Key
- LGWBBQQVIRAQAS-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1F
- Source
- ZINC000100719174
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.509 |
| LogS | -3.605 | LogD | 2.36 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.003 |
| HIA | 0.978 | F20 % | 0.986 |
| F30 % | 0.962 | Caco-2 | -4.387 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 17.453 |
| VD | 2.58 | Fu | 1.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.698 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.812 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.258 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.203 | CYP2E1 substrate | 0.57 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.582 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.41 | CL | 10.604 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.774 | Rat Oral Acute Toxicity | 0.608 |
| FDAMDD | 0.825 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.929 | Eye Corrosion | 0.994 |
| Eye Irritation | 0.812 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.549 | IGC50 | 4.295 |
| LC50FM | 5.404 | LC50DM | 6.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.405 | NR-Aromatase | 0.094 |
| NR-ER | 0.413 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.767 | SR-ARE | 0.196 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.083 |
| SR-MMP | 0.881 | SR-p53 | 0.258 |
Similar covalent drugs
No similar covalent drugs found for this compound.