Compound information
- Natural Products
- ZC51120
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.042258736 g/mol
- Structure
-
- IUPAC Name
- 2,5-dimethoxy-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
- InChI Key
- RMMPZDDLWLALLJ-UHFFFAOYSA-N
- SMILES
- COC1=CC(=O)C(OC)=CC1=O
- Source
- ZINC000001603364
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 0.048 |
| LogS | -1.628 | LogD | 1.194 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.02 |
| F30 % | 0.0 | Caco-2 | -4.84 |
| MDCK | -4.434 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 81.566 |
| VD | 0.945 | Fu | 0.464 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.325 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.458 |
| CYP2C19 inhibitor | 0.598 | CYP2C19 substrate | 0.455 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.631 |
| CYP2D6 substrate | 0.065 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.942 | CYP3A4 substrate | 0.014 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.892 | CL | 8.801 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.979 |
| FDAMDD | 0.379 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.722 | IGC50 | 4.374 |
| LC50FM | 5.098 | LC50DM | 5.615 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.003 | NR-Aromatase | 0.063 |
| NR-ER | 0.226 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.66 | SR-ARE | 0.093 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.228 |
| SR-MMP | 0.875 | SR-p53 | 0.52 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.