Compound information
- Natural Products
- ZC1723009
- Molecular Formula
- C11H6F6O2
- Molecular Weight
- 284.027198752 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
- InChI
- InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-6(2-4-7)8(18)5-9(19)11(15,16)17/h1-4H,5H2
- InChI Key
- XKGFIZKUFOXHIB-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000100475410
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.014 |
| LogS | -3.939 | LogD | 2.914 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.018 |
| HIA | 0.983 | F20 % | 0.989 |
| F30 % | 0.964 | Caco-2 | -4.514 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 37.816 |
| VD | 4.518 | Fu | 1.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.916 | CYP1A2 substrate | 0.417 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.451 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.386 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.153 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.264 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.725 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 10.864 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.486 | Rat Oral Acute Toxicity | 0.715 |
| FDAMDD | 0.808 | Skin Sensitization | 0.599 |
| Carcinogenicity | 0.405 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.74 | Respiratory Toxicity | 0.974 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.12 | IGC50 | 3.624 |
| LC50FM | 5.571 | LC50DM | 7.379 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.428 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.36 | NR-Aromatase | 0.114 |
| NR-ER | 0.708 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.233 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.275 |
| SR-MMP | 0.921 | SR-p53 | 0.742 |
Similar covalent drugs
No similar covalent drugs found for this compound.