Compound information
- Natural Products
- ZC167410
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 2,5-dimethyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
- InChI Key
- MYKLQMNSFPAPLZ-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C(C)=CC1=O
- Source
- ZINC000001706874
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | 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 | 1.481 |
| LogS | -1.751 | LogD | 1.24 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.506 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.944 | Caco-2 | -4.647 |
| MDCK | -4.241 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 84.145 |
| VD | 0.856 | Fu | 0.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.392 |
| CYP2A6 substrate | 0.386 | CYP2B6 substrate | 0.395 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.451 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.521 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.626 |
| CYP2D6 substrate | 0.088 | CYP2E1 substrate | 0.375 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.879 | CL | 7.89 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.997 |
| FDAMDD | 0.849 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.776 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.522 | IGC50 | 4.617 |
| LC50FM | 5.499 | LC50DM | 5.538 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.464 |
| NR-AhR | 0.057 | NR-Aromatase | 0.075 |
| NR-ER | 0.217 | NR-ER-LBD | 0.429 |
| NR-PPAR-gamma | 0.843 | SR-ARE | 0.938 |
| SR-ATAD5 | 0.659 | SR-HSE | 0.602 |
| SR-MMP | 0.076 | SR-p53 | 0.823 |
Similar covalent drugs
No similar covalent drugs found for this compound.