Compound information
- Natural Products
- ZC1694125
- Molecular Formula
- C11H11BrO2
- Molecular Weight
- 253.994241692 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)pentane-1,3-dione
- InChI
- InChI=1S/C11H11BrO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
- InChI Key
- LSAXOMJDSBTVFY-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000004494403
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 | 2.526 |
| LogS | -3.578 | LogD | 2.144 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.007 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.947 | Caco-2 | -4.486 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 32.706 |
| VD | 0.729 | Fu | 0.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.673 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.532 |
| CYP2C9 substrate | 0.257 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.566 | CYP2E1 substrate | 0.181 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.518 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.879 | CL | 7.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.373 |
| FDAMDD | 0.356 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.362 | Eye Corrosion | 0.599 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.57 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.098 | IGC50 | 4.082 |
| LC50FM | 4.586 | LC50DM | 4.258 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.46 |
| NR-AhR | 0.226 | NR-Aromatase | 0.036 |
| NR-ER | 0.481 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.735 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.089 |
| SR-MMP | 0.065 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.