Compound information
- Natural Products
- ZC50927
- Molecular Formula
- C6H4O2
- Molecular Weight
- 108.021129368 g/mol
- Structure
-
- IUPAC Name
- 1,4-benzoquinone
- InChI
- InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
- InChI Key
- AZQWKYJCGOJGHM-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C=C1
- Source
- ZINC000000895247
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 8 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 0.403 |
| LogS | -1.307 | LogD | 0.571 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.913 | Caco-2 | -4.749 |
| MDCK | -4.413 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 60.562 |
| VD | 0.888 | Fu | 0.437 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.827 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.374 |
| CYP2C19 inhibitor | 0.114 | CYP2C19 substrate | 0.38 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.159 | CYP2E1 substrate | 0.71 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.03 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.789 | CL | 5.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.41 | Hepatotoxicity | 0.615 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 0.836 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.898 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.908 | IGC50 | 5.142 |
| LC50FM | 5.585 | LC50DM | 6.022 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.434 |
| NR-AhR | 0.006 | NR-Aromatase | 0.308 |
| NR-ER | 0.188 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.861 | SR-ARE | 0.926 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.871 |
| SR-MMP | 0.329 | SR-p53 | 0.122 |
Similar covalent drugs
No similar covalent drugs found for this compound.