Compound information
- Natural Products
- ZC1085622
- Molecular Formula
- C10H7ClF2O2
- Molecular Weight
- 232.010263584 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-4,4-difluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H7ClF2O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2
- InChI Key
- NVMGOZSUUFWNLY-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)F)c1ccc(Cl)cc1
- Source
- ZINC000100497222
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.404 |
| LogS | -3.249 | LogD | 2.039 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.007 |
| HIA | 0.981 | F20 % | 0.991 |
| F30 % | 0.968 | Caco-2 | -4.552 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 36.941 |
| VD | 1.88 | Fu | 0.853 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.811 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.271 |
| CYP2C9 substrate | 0.512 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.186 | CYP2E1 substrate | 0.219 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.605 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.828 | CL | 8.918 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.118 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.748 |
| FDAMDD | 0.219 | Skin Sensitization | 0.521 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.767 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.428 | IGC50 | 4.497 |
| LC50FM | 5.159 | LC50DM | 4.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.558 |
| NR-AhR | 0.127 | NR-Aromatase | 0.043 |
| NR-ER | 0.478 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.778 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.603 | SR-HSE | 0.068 |
| SR-MMP | 0.785 | SR-p53 | 0.164 |
Similar covalent drugs
No similar covalent drugs found for this compound.