Compound information
- Natural Products
- ZC1212477
- Molecular Formula
- C11H9ClF2O3
- Molecular Weight
- 262.020828268 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
- InChI
- InChI=1S/C11H9ClF2O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
- InChI Key
- VRZXTLKGSGLZTJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)C(F)(F)Cl)cc1
- Source
- ZINC000100497170
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.258 |
| LogS | -3.653 | LogD | 2.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.001 |
| HIA | 0.974 | F20 % | 0.989 |
| F30 % | 0.938 | Caco-2 | -4.485 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 20.91 |
| VD | 2.109 | Fu | 0.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.35 | CYP2E1 substrate | 0.58 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.154 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 10.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.629 |
| Mutagenicity | 0.304 | Rat Oral Acute Toxicity | 0.899 |
| FDAMDD | 0.591 | Skin Sensitization | 0.693 |
| Carcinogenicity | 0.412 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.882 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 4.591 |
| LC50FM | 5.307 | LC50DM | 5.66 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.583 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.635 | NR-Aromatase | 0.055 |
| NR-ER | 0.807 | NR-ER-LBD | 0.672 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.362 |
| SR-ATAD5 | 0.728 | SR-HSE | 0.152 |
| SR-MMP | 0.923 | SR-p53 | 0.708 |
Similar covalent drugs
No similar covalent drugs found for this compound.