Compound information
- Natural Products
- ZC1703035
- Molecular Formula
- C10H6BrClF2O2
- Molecular Weight
- 309.920775652 g/mol
- Structure
-
- IUPAC Name
- 4-bromo-1-(4-chlorophenyl)-4,4-difluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H6BrClF2O2/c11-10(13,14)9(16)5-8(15)6-1-3-7(12)4-2-6/h1-4H,5H2
- InChI Key
- MZFWMAJDQDWHML-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)Br)c1ccc(Cl)cc1
- Source
- ZINC000261494860
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 | 2.899 |
| LogS | -3.928 | LogD | 2.838 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.001 |
| HIA | 0.983 | F20 % | 0.987 |
| F30 % | 0.944 | Caco-2 | -4.446 |
| MDCK | -4.594 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 18.92 |
| VD | 2.599 | Fu | 1.309 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.847 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.458 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.313 | CYP2E1 substrate | 0.534 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.371 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 8.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.537 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.435 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.843 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.239 | IGC50 | 5.163 |
| LC50FM | 5.661 | LC50DM | 5.886 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.675 |
| NR-AhR | 0.692 | NR-Aromatase | 0.069 |
| NR-ER | 0.656 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.879 | SR-ARE | 0.512 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.398 |
| SR-MMP | 0.951 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.