Compound information
- Natural Products
- ZC167193
- Molecular Formula
- C6H2Cl2O2
- Molecular Weight
- 175.943184664 g/mol
- Structure
-
- IUPAC Name
- 2,5-dichloro-1,4-benzoquinone
- InChI
- InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
- InChI Key
- LNXVNZRYYHFMEY-UHFFFAOYSA-N
- SMILES
- O=C1C=C(Cl)C(=O)C=C1Cl
- Source
- ZINC000000135776
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.741 |
| LogS | -2.103 | LogD | 2.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.105 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.93 | Caco-2 | -4.69 |
| MDCK | -4.334 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 87.712 |
| VD | 0.665 | Fu | 0.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.367 |
| CYP2A6 substrate | 0.373 | CYP2B6 substrate | 0.396 |
| CYP2C19 inhibitor | 0.815 | CYP2C19 substrate | 0.454 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.991 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.4 |
| CYP2D6 substrate | 0.06 | CYP2E1 substrate | 0.362 |
| CYP3A4 inhibitor | 0.205 | CYP3A4 substrate | 0.093 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.725 | CL | 7.806 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.211 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.961 | Rat Oral Acute Toxicity | 0.917 |
| FDAMDD | 0.392 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.996 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.997 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.123 | IGC50 | 5.0 |
| LC50FM | 6.022 | LC50DM | 5.533 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.888 |
| NR-AhR | 0.526 | NR-Aromatase | 0.899 |
| NR-ER | 0.255 | NR-ER-LBD | 0.662 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.962 |
| SR-MMP | 0.979 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.