Compound information
- Natural Products
- NACP95883
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.042258736 g/mol
- Structure
-
- IUPAC Name
- 2,6-dimethoxy-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
- InChI Key
- OLBNOBQOQZRLMP-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(OC)=C1
- CAS
- 530-55-2
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0209741
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 | -0.053 |
| LogS | -1.397 | LogD | 0.931 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.128 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.909 |
| MDCK | -4.352 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 65.976 |
| VD | 0.968 | Fu | 0.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.337 |
| CYP2A6 substrate | 0.377 | CYP2B6 substrate | 0.444 |
| CYP2C19 inhibitor | 0.615 | CYP2C19 substrate | 0.455 |
| CYP2C8 substrate | 0.552 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.37 |
| CYP2D6 substrate | 0.077 | CYP2E1 substrate | 0.36 |
| CYP3A4 inhibitor | 0.875 | CYP3A4 substrate | 0.027 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 8.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.497 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.946 |
| FDAMDD | 0.632 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 2.679 |
| LC50FM | 4.986 | LC50DM | 5.423 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.003 | NR-Aromatase | 0.064 |
| NR-ER | 0.206 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.755 | SR-ARE | 0.14 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.175 |
| SR-MMP | 0.666 | SR-p53 | 0.586 |
Similar covalent drugs
No similar covalent drugs found for this compound.