Compound information
- Natural Products
- ZC1681869
- Molecular Formula
- C11H11BrO2
- Molecular Weight
- 253.994241692 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)pentane-1,4-dione
- InChI
- InChI=1S/C11H11BrO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6H,2,7H2,1H3
- InChI Key
- WQHAUGRATDZWJB-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)c1ccc(Br)cc1
- Source
- ZINC000032108441
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 | 2.075 |
| LogS | -3.027 | LogD | 2.451 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.829 | Pgp substrate | 0.137 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.93 | Caco-2 | -4.446 |
| MDCK | -4.192 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 64.889 |
| VD | 0.546 | Fu | 0.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.41 |
| CYP2A6 substrate | 0.419 | CYP2B6 substrate | 0.546 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.404 |
| CYP2C9 substrate | 0.427 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.264 | CYP2E1 substrate | 0.187 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.171 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.699 | CL | 4.104 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.187 |
| FDAMDD | 0.365 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.411 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.132 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.277 | IGC50 | 3.493 |
| LC50FM | 4.128 | LC50DM | 3.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.023 | NR-Aromatase | 0.035 |
| NR-ER | 0.407 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.393 | SR-ARE | 0.087 |
| SR-ATAD5 | 0.412 | SR-HSE | 0.078 |
| SR-MMP | 0.012 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.