Compound information
- Natural Products
- ZC1728965
- Molecular Formula
- C10H6BrF3O2
- Molecular Weight
- 293.950326192 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-4,4,4-trifluoro-butane-1,3-dione
- InChI
- InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
- InChI Key
- ITVIRNOCIDFYRZ-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1
- Source
- ZINC000100167151
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.859 |
| LogS | -4.066 | LogD | 2.763 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.003 |
| HIA | 0.982 | F20 % | 0.989 |
| F30 % | 0.965 | Caco-2 | -4.596 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 28.814 |
| VD | 1.691 | Fu | 1.301 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.622 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.298 | CYP2E1 substrate | 0.488 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.374 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.663 | CL | 8.58 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.687 |
| FDAMDD | 0.732 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.483 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.055 | IGC50 | 4.589 |
| LC50FM | 5.31 | LC50DM | 6.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.458 | NR-Aromatase | 0.055 |
| NR-ER | 0.667 | NR-ER-LBD | 0.576 |
| NR-PPAR-gamma | 0.779 | SR-ARE | 0.134 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.254 |
| SR-MMP | 0.925 | SR-p53 | 0.431 |
Similar covalent drugs
No similar covalent drugs found for this compound.