Compound information
- Natural Products
- ZC750494
- Molecular Formula
- C11H10F2O3
- Molecular Weight
- 228.05980062 g/mol
- Structure
-
- IUPAC Name
- 4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
- InChI
- InChI=1S/C11H10F2O3/c1-16-8-4-2-7(3-5-8)9(14)6-10(15)11(12)13/h2-5,11H,6H2,1H3
- InChI Key
- IHLFDMHYDXVXHM-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)C(F)F)cc1
- Source
- ZINC000100042242
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.709 |
| LogS | -3.044 | LogD | 1.243 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.007 |
| HIA | 0.981 | F20 % | 0.992 |
| F30 % | 0.951 | Caco-2 | -4.567 |
| MDCK | -4.722 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.875 | PPB | 41.263 |
| VD | 1.674 | Fu | 0.452 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.643 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.262 |
| CYP2C9 substrate | 0.472 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.213 | CYP2E1 substrate | 0.22 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.264 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.91 | CL | 11.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.355 | Rat Oral Acute Toxicity | 0.692 |
| FDAMDD | 0.209 | Skin Sensitization | 0.719 |
| Carcinogenicity | 0.834 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.897 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.375 | IGC50 | 4.275 |
| LC50FM | 5.129 | LC50DM | 4.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.582 |
| NR-AhR | 0.127 | NR-Aromatase | 0.041 |
| NR-ER | 0.694 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.703 | SR-ARE | 0.095 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.057 |
| SR-MMP | 0.669 | SR-p53 | 0.098 |
Similar covalent drugs
No similar covalent drugs found for this compound.