Compound information
- Natural Products
- ZC173918
- Molecular Formula
- C8H8O2S
- Molecular Weight
- 168.024500496 g/mol
- Structure
-
- IUPAC Name
- 2-methyl-6-methylsulfanyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O2S/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3
- InChI Key
- VJQPUQXQVMTSLR-UHFFFAOYSA-N
- SMILES
- CSC1=CC(=O)C=C(C)C1=O
- Source
- ZINC000001708825
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 | 34.14 Å2 | LogP | 1.295 |
| LogS | -2.392 | LogD | 1.908 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.71 | Pgp substrate | 0.007 |
| HIA | 0.966 | F20 % | 0.979 |
| F30 % | 0.634 | Caco-2 | -4.619 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 87.462 |
| VD | 1.094 | Fu | 0.995 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.434 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.402 |
| CYP2C19 inhibitor | 0.877 | CYP2C19 substrate | 0.518 |
| CYP2C8 substrate | 0.521 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.408 |
| CYP2D6 substrate | 0.078 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.155 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.782 | CL | 8.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.244 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.995 |
| FDAMDD | 0.592 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.793 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.612 | IGC50 | 3.842 |
| LC50FM | 5.913 | LC50DM | 6.232 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.576 |
| NR-AhR | 0.187 | NR-Aromatase | 0.173 |
| NR-ER | 0.25 | NR-ER-LBD | 0.445 |
| NR-PPAR-gamma | 0.856 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.609 |
| SR-MMP | 0.558 | SR-p53 | 0.825 |
Similar covalent drugs
No similar covalent drugs found for this compound.