Compound information
- Natural Products
- ZC1173733
- Molecular Formula
- C12H7BrO2
- Molecular Weight
- 261.962941564 g/mol
- Structure
-
- IUPAC Name
- 2-(2-bromophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7BrO2/c13-11-4-2-1-3-9(11)10-7-8(14)5-6-12(10)15/h1-7H
- InChI Key
- GAAMRZOOFCKTTG-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccccc2Br)=C1
- Source
- ZINC000000507890
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 | 2.273 |
| LogS | -3.028 | LogD | 2.706 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.155 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.944 | Caco-2 | -4.757 |
| MDCK | -4.42 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 81.387 |
| VD | 0.508 | Fu | 1.176 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.473 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.735 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.847 |
| CYP2D6 substrate | 0.116 | CYP2E1 substrate | 0.373 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.262 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.762 | CL | 3.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.244 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.951 |
| FDAMDD | 0.886 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.785 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.885 | IGC50 | 5.55 |
| LC50FM | 6.471 | LC50DM | 6.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.463 |
| NR-AhR | 0.046 | NR-Aromatase | 0.663 |
| NR-ER | 0.387 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.847 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.623 | SR-HSE | 0.867 |
| SR-MMP | 0.984 | SR-p53 | 0.819 |
Similar covalent drugs
No similar covalent drugs found for this compound.