Compound information
- Natural Products
- ZC1333323
- Molecular Formula
- C12H11F3O2
- Molecular Weight
- 244.071114252 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(trifluoromethyl)phenyl]pentane-1,3-dione
- InChI
- InChI=1S/C12H11F3O2/c1-2-10(16)7-11(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
- InChI Key
- OECHMKNVOJAWBH-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000020375769
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.606 |
| LogS | -3.476 | LogD | 2.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.018 |
| HIA | 0.977 | F20 % | 0.991 |
| F30 % | 0.971 | Caco-2 | -4.411 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 25.859 |
| VD | 2.206 | Fu | 0.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.562 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.345 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.252 |
| CYP2C9 substrate | 0.059 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.249 | CYP2E1 substrate | 0.177 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.835 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.408 | CL | 10.966 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.41 |
| FDAMDD | 0.429 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.609 | Eye Corrosion | 0.155 |
| Eye Irritation | 0.749 | Respiratory Toxicity | 0.896 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.265 | IGC50 | 3.765 |
| LC50FM | 4.571 | LC50DM | 4.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.425 | NR-Aromatase | 0.035 |
| NR-ER | 0.611 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.837 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.083 |
| SR-MMP | 0.112 | SR-p53 | 0.271 |
Similar covalent drugs
No similar covalent drugs found for this compound.