Compound information
- Natural Products
- ZC1087345
- Molecular Formula
- C11H9F3O2
- Molecular Weight
- 230.055464188 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
- InChI
- InChI=1S/C11H9F3O2/c1-7(15)6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
- InChI Key
- DLIOGFQTFUVFFB-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000026513525
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 | 2.198 |
| LogS | -3.172 | LogD | 2.466 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.12 | Pgp substrate | 0.052 |
| HIA | 0.978 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.443 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.928 | PPB | 57.149 |
| VD | 3.242 | Fu | 1.259 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.439 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.358 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.509 | CYP2C9 inhibitor | 0.195 |
| CYP2C9 substrate | 0.368 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.301 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.38 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 10.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.573 |
| FDAMDD | 0.459 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.589 | Eye Corrosion | 0.965 |
| Eye Irritation | 0.872 | Respiratory Toxicity | 0.879 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.451 | IGC50 | 3.784 |
| LC50FM | 4.756 | LC50DM | 5.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.177 | NR-Aromatase | 0.033 |
| NR-ER | 0.475 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.704 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.407 | SR-HSE | 0.062 |
| SR-MMP | 0.023 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.