Compound information
- Natural Products
- ZC773138
- Molecular Formula
- C10H6F3NO4
- Molecular Weight
- 261.024892332 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
- InChI Key
- CDSAMNVLRSHLPN-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000100718815
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 2.088 |
| LogS | -3.914 | LogD | 2.054 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.003 |
| HIA | 0.977 | F20 % | 0.985 |
| F30 % | 0.94 | Caco-2 | -4.586 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.182 | PPB | 34.077 |
| VD | 1.143 | Fu | 0.825 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.754 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.554 | CYP2C19 substrate | 0.917 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.336 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.466 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.621 | CL | 7.867 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.525 | Rat Oral Acute Toxicity | 0.722 |
| FDAMDD | 0.576 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.67 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.997 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.558 | IGC50 | 4.298 |
| LC50FM | 5.284 | LC50DM | 4.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.502 | NR-AR-LBD | 0.461 |
| NR-AhR | 0.648 | NR-Aromatase | 0.091 |
| NR-ER | 0.754 | NR-ER-LBD | 0.686 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.658 |
| SR-ATAD5 | 0.624 | SR-HSE | 0.268 |
| SR-MMP | 0.952 | SR-p53 | 0.74 |
Similar covalent drugs
No similar covalent drugs found for this compound.