Compound information
- Natural Products
- ZC1678786
- Molecular Formula
- C12H13BrO2
- Molecular Weight
- 268.009891756 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-4-methyl-pentane-1,3-dione
- InChI
- InChI=1S/C12H13BrO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
- InChI Key
- BWYWSTJKCODZRQ-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000049860346
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 3.034 |
| LogS | -3.665 | LogD | 2.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.267 | Pgp substrate | 0.087 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.973 | Caco-2 | -4.734 |
| MDCK | -4.621 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 63.012 |
| VD | 1.108 | Fu | 1.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.444 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.697 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.821 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.88 | CL | 6.949 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.622 |
| FDAMDD | 0.129 | Skin Sensitization | 0.834 |
| Carcinogenicity | 0.618 | Eye Corrosion | 0.626 |
| Eye Irritation | 0.932 | Respiratory Toxicity | 0.156 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.625 | IGC50 | 4.087 |
| LC50FM | 5.014 | LC50DM | 5.556 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.166 | NR-Aromatase | 0.035 |
| NR-ER | 0.48 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.599 | SR-ARE | 0.047 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.092 |
| SR-MMP | 0.722 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.