Compound information
- Natural Products
- ZC54960
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O3/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3
- InChI Key
- HVGWDVJUMODUIZ-UHFFFAOYSA-N
- SMILES
- COC1=CC(=O)C=C(C)C1=O
- Source
- ZINC000001600182
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 0.576 |
| LogS | -1.528 | LogD | 1.063 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.075 |
| F30 % | 0.012 | Caco-2 | -4.708 |
| MDCK | -4.354 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 75.133 |
| VD | 0.838 | Fu | 0.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.357 | CYP2B6 substrate | 0.424 |
| CYP2C19 inhibitor | 0.634 | CYP2C19 substrate | 0.449 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.493 |
| CYP2D6 substrate | 0.084 | CYP2E1 substrate | 0.44 |
| CYP3A4 inhibitor | 0.302 | CYP3A4 substrate | 0.037 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 8.063 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.801 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.979 |
| FDAMDD | 0.747 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.797 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.604 | IGC50 | 3.086 |
| LC50FM | 5.317 | LC50DM | 5.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.005 | NR-Aromatase | 0.075 |
| NR-ER | 0.209 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.779 | SR-ARE | 0.791 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.211 |
| SR-MMP | 0.153 | SR-p53 | 0.696 |
Similar covalent drugs
No similar covalent drugs found for this compound.