Compound information
- Natural Products
- ZC1114766
- Molecular Formula
- C12H7BrO2
- Molecular Weight
- 261.962941564 g/mol
- Structure
-
- IUPAC Name
- 2-(4-bromophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7BrO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
- InChI Key
- DCXJTWHQLXIVPH-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(Br)cc2)=C1
- Source
- ZINC000000197044
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.799 |
| LogS | -3.494 | LogD | 2.972 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.106 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.962 | Caco-2 | -4.737 |
| MDCK | -4.477 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 84.122 |
| VD | 0.372 | Fu | 1.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.475 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.694 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.926 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.801 |
| CYP2D6 substrate | 0.234 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.157 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.601 | CL | 3.095 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.516 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.922 |
| FDAMDD | 0.947 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.849 | Eye Corrosion | 0.973 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.02 | IGC50 | 5.339 |
| LC50FM | 6.374 | LC50DM | 6.476 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.506 |
| NR-AhR | 0.062 | NR-Aromatase | 0.712 |
| NR-ER | 0.434 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.885 |
| SR-MMP | 0.984 | SR-p53 | 0.821 |
Similar covalent drugs
No similar covalent drugs found for this compound.