Compound information
- Natural Products
- ZC760494
- Molecular Formula
- C11H10F2O2
- Molecular Weight
- 212.064886 g/mol
- Structure
-
- IUPAC Name
- 4,4-difluoro-1-(p-tolyl)butane-1,3-dione
- InChI
- InChI=1S/C11H10F2O2/c1-7-2-4-8(5-3-7)9(14)6-10(15)11(12)13/h2-5,11H,6H2,1H3
- InChI Key
- JPMQITHKRYMPHA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CC(=O)C(F)F)cc1
- Source
- ZINC000100405285
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.11 |
| LogS | -3.203 | LogD | 1.585 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.007 |
| HIA | 0.985 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.501 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 30.834 |
| VD | 1.491 | Fu | 0.483 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.295 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.215 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.37 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 9.901 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.405 | Rat Oral Acute Toxicity | 0.724 |
| FDAMDD | 0.109 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.492 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.372 | IGC50 | 3.954 |
| LC50FM | 5.046 | LC50DM | 3.819 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.132 | NR-AR-LBD | 0.502 |
| NR-AhR | 0.064 | NR-Aromatase | 0.038 |
| NR-ER | 0.426 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.709 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.055 |
| SR-MMP | 0.68 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.