Compound information
- Natural Products
- ZC1200006
- Molecular Formula
- C10H7BrF2O2
- Molecular Weight
- 275.959748004 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-4,4-difluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H7BrF2O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2
- InChI Key
- LCAVLPVFVYDVTM-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)F)c1ccc(Br)cc1
- Source
- ZINC000100350947
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.589 |
| LogS | -3.461 | LogD | 2.17 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.003 |
| HIA | 0.984 | F20 % | 0.991 |
| F30 % | 0.97 | Caco-2 | -4.657 |
| MDCK | -4.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 43.118 |
| VD | 1.138 | Fu | 0.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.51 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.482 |
| CYP2C9 substrate | 0.507 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.184 | CYP2E1 substrate | 0.225 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.583 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 7.427 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.251 | Rat Oral Acute Toxicity | 0.824 |
| FDAMDD | 0.447 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.684 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.528 | IGC50 | 4.972 |
| LC50FM | 5.405 | LC50DM | 5.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.572 |
| NR-AhR | 0.207 | NR-Aromatase | 0.041 |
| NR-ER | 0.465 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.778 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.073 |
| SR-MMP | 0.758 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.