Compound information
- Natural Products
- ZC732699
- Molecular Formula
- C11H11FO2
- Molecular Weight
- 194.074307812 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)pentane-1,3-dione
- InChI
- InChI=1S/C11H11FO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
- InChI Key
- LVQRAXMSLDVBBU-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1ccc(F)cc1
- Source
- ZINC000020375450
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.855 |
| LogS | -2.807 | LogD | 1.322 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.004 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.957 | Caco-2 | -4.366 |
| MDCK | -4.547 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 20.791 |
| VD | 0.985 | Fu | 0.157 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.846 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.655 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.264 |
| CYP2C9 substrate | 0.188 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.596 | CYP2E1 substrate | 0.177 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.47 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 9.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.402 |
| FDAMDD | 0.177 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.699 | Eye Corrosion | 0.067 |
| Eye Irritation | 0.917 | Respiratory Toxicity | 0.162 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 3.329 |
| LC50FM | 4.216 | LC50DM | 3.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.413 |
| NR-AhR | 0.142 | NR-Aromatase | 0.035 |
| NR-ER | 0.478 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.696 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.062 |
| SR-MMP | 0.05 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.