Compound information
- Natural Products
- ZC2158393
- Molecular Formula
- C13H15BrO2
- Molecular Weight
- 282.02554182 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-4,4-dimethyl-pentane-1,3-dione
- InChI
- InChI=1S/C13H15BrO2/c1-13(2,3)12(16)8-11(15)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
- InChI Key
- IPKDKQUFCKJJIH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000003876596
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 3.116 |
| LogS | -4.841 | LogD | 2.9 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.173 | Pgp substrate | 0.933 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.974 | Caco-2 | -4.622 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 55.716 |
| VD | 1.76 | Fu | 0.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.783 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.874 |
| CYP2C9 substrate | 0.904 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.509 | CYP2E1 substrate | 0.496 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.809 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.854 | CL | 8.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.204 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.534 |
| FDAMDD | 0.535 | Skin Sensitization | 0.858 |
| Carcinogenicity | 0.144 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.853 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.733 | IGC50 | 4.339 |
| LC50FM | 5.509 | LC50DM | 6.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.053 | NR-Aromatase | 0.038 |
| NR-ER | 0.54 | NR-ER-LBD | 0.594 |
| NR-PPAR-gamma | 0.581 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.184 |
| SR-MMP | 0.917 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.