Compound information
- Natural Products
- ZC1174805
- Molecular Formula
- C12H7BrO2
- Molecular Weight
- 261.962941564 g/mol
- Structure
-
- IUPAC Name
- 2-(3-bromophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7BrO2/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H
- InChI Key
- CQDRBACIFKCOSA-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2cccc(Br)c2)=C1
- Source
- ZINC000000507244
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 | 2.785 |
| LogS | -3.212 | LogD | 2.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.759 | Pgp substrate | 0.008 |
| HIA | 0.965 | F20 % | 0.956 |
| F30 % | 0.924 | Caco-2 | -4.752 |
| MDCK | -4.542 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 85.057 |
| VD | 0.437 | Fu | 1.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.736 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.859 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.308 |
| CYP2D6 substrate | 0.226 | CYP2E1 substrate | 0.705 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.109 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.689 | CL | 2.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.367 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.943 |
| FDAMDD | 0.925 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.75 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.02 | IGC50 | 5.377 |
| LC50FM | 6.374 | LC50DM | 6.456 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.442 |
| NR-AhR | 0.024 | NR-Aromatase | 0.655 |
| NR-ER | 0.356 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.637 | SR-HSE | 0.873 |
| SR-MMP | 0.983 | SR-p53 | 0.797 |
Similar covalent drugs
No similar covalent drugs found for this compound.