Compound information
- Natural Products
- ZC1721787
- Molecular Formula
- C10H6ClF3O2
- Molecular Weight
- 250.000841772 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-4,4,4-trifluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
- InChI Key
- LJHFYVKVIIMXQM-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(Cl)cc1
- Source
- ZINC000100042757
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.658 |
| LogS | -3.787 | LogD | 2.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.003 |
| HIA | 0.977 | F20 % | 0.99 |
| F30 % | 0.962 | Caco-2 | -4.495 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.981 | PPB | 20.864 |
| VD | 2.751 | Fu | 1.549 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.417 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.34 | CYP2E1 substrate | 0.5 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.39 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 9.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.694 |
| FDAMDD | 0.503 | Skin Sensitization | 0.662 |
| Carcinogenicity | 0.486 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.916 | IGC50 | 4.475 |
| LC50FM | 5.055 | LC50DM | 5.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.374 | NR-Aromatase | 0.062 |
| NR-ER | 0.68 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.166 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.234 |
| SR-MMP | 0.933 | SR-p53 | 0.645 |
Similar covalent drugs
No similar covalent drugs found for this compound.