Compound information
- Natural Products
- ZC1070047
- Molecular Formula
- C10H9BrO2
- Molecular Weight
- 239.978591628 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H9BrO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
- InChI Key
- GIKXMINIUUFRFD-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000100035172
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.083 |
| LogS | -3.095 | LogD | 2.072 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.178 | Pgp substrate | 0.044 |
| HIA | 0.976 | F20 % | 0.991 |
| F30 % | 0.975 | Caco-2 | -4.523 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 75.721 |
| VD | 0.418 | Fu | 0.809 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.643 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.565 |
| CYP2C9 substrate | 0.845 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.484 | CYP2E1 substrate | 0.365 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.108 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.753 | CL | 6.298 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.533 |
| FDAMDD | 0.311 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.611 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.352 | IGC50 | 4.084 |
| LC50FM | 4.794 | LC50DM | 4.297 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.075 | NR-Aromatase | 0.038 |
| NR-ER | 0.348 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.06 |
| SR-MMP | 0.017 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.