Compound information
- Natural Products
- ZC1190806
- Molecular Formula
- C10H6ClF3O2
- Molecular Weight
- 250.000841772 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H6ClF3O2/c11-10(13,14)9(16)5-8(15)6-1-3-7(12)4-2-6/h1-4H,5H2
- InChI Key
- JTKUEBGOWSPVNN-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)Cl)c1ccc(F)cc1
- Source
- ZINC000100497174
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.455 |
| LogS | -3.447 | LogD | 2.289 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.001 |
| HIA | 0.978 | F20 % | 0.991 |
| F30 % | 0.968 | Caco-2 | -4.453 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 19.772 |
| VD | 2.417 | Fu | 0.849 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.302 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.357 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.341 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.623 | CL | 9.691 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.617 | Rat Oral Acute Toxicity | 0.843 |
| FDAMDD | 0.632 | Skin Sensitization | 0.45 |
| Carcinogenicity | 0.44 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.902 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.09 | IGC50 | 4.579 |
| LC50FM | 5.196 | LC50DM | 5.432 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.401 |
| NR-AhR | 0.623 | NR-Aromatase | 0.063 |
| NR-ER | 0.656 | NR-ER-LBD | 0.611 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.315 |
| SR-ATAD5 | 0.657 | SR-HSE | 0.157 |
| SR-MMP | 0.944 | SR-p53 | 0.625 |
Similar covalent drugs
No similar covalent drugs found for this compound.