Compound information
- Natural Products
- ZC1682934
- Molecular Formula
- C12H13BrO2
- Molecular Weight
- 268.009891756 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)hexane-1,3-dione
- InChI
- InChI=1S/C12H13BrO2/c1-2-3-11(14)8-12(15)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
- InChI Key
- DFLILZFHPNPDKG-UHFFFAOYSA-N
- SMILES
- CCCC(=O)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000042413596
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.995 |
| LogS | -4.039 | LogD | 2.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.27 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.973 | Caco-2 | -4.556 |
| MDCK | -4.412 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 34.924 |
| VD | 0.846 | Fu | 0.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.592 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.638 |
| CYP2C9 substrate | 0.714 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.478 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 6.661 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.555 |
| FDAMDD | 0.43 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.314 | Eye Corrosion | 0.139 |
| Eye Irritation | 0.895 | Respiratory Toxicity | 0.489 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.168 | IGC50 | 4.245 |
| LC50FM | 4.848 | LC50DM | 4.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.117 | NR-AR-LBD | 0.387 |
| NR-AhR | 0.14 | NR-Aromatase | 0.036 |
| NR-ER | 0.487 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.734 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.521 | SR-HSE | 0.096 |
| SR-MMP | 0.059 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.