Compound information
- Natural Products
- ZC1071834
- Molecular Formula
- C11H9F3O2
- Molecular Weight
- 230.055464188 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione
- InChI
- InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
- InChI Key
- WRZMHTIRFOFFPY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
- Source
- ZINC000100003183
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.418 |
| LogS | -3.656 | LogD | 2.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.005 |
| HIA | 0.982 | F20 % | 0.989 |
| F30 % | 0.956 | Caco-2 | -4.469 |
| MDCK | -4.579 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 16.896 |
| VD | 2.142 | Fu | 1.193 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.971 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.654 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.395 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.339 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.205 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 10.065 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.644 |
| FDAMDD | 0.479 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.398 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.622 | IGC50 | 3.722 |
| LC50FM | 4.796 | LC50DM | 4.548 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.153 | NR-Aromatase | 0.05 |
| NR-ER | 0.668 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.731 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.135 |
| SR-MMP | 0.898 | SR-p53 | 0.282 |
Similar covalent drugs
No similar covalent drugs found for this compound.