Compound information
- Natural Products
- ZC165521
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 2,6-dimethyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
- InChI Key
- SENUUPBBLQWHMF-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C=C(C)C1=O
- Source
- ZINC000001758822
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 | 1.234 |
| LogS | -1.274 | LogD | 1.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.156 | Pgp substrate | 0.025 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.608 | Caco-2 | -4.564 |
| MDCK | -4.614 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | -27.62 |
| VD | 0.814 | Fu | 0.465 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.95 | CYP1A2 substrate | 0.458 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.405 |
| CYP2C19 inhibitor | 0.708 | CYP2C19 substrate | 0.453 |
| CYP2C8 substrate | 0.537 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.531 |
| CYP2D6 substrate | 0.105 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.05 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 5.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 0.831 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.484 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.71 | IGC50 | 2.819 |
| LC50FM | 5.419 | LC50DM | 5.471 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.02 | NR-Aromatase | 0.057 |
| NR-ER | 0.214 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.779 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.258 |
| SR-MMP | 0.032 | SR-p53 | 0.602 |
Similar covalent drugs
No similar covalent drugs found for this compound.