Compound information
- Natural Products
- ZC259956
- Molecular Formula
- C12H8O3
- Molecular Weight
- 200.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-(4-hydroxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H8O3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7,13H
- InChI Key
- ZQTOAGFBKREYIO-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(O)cc2)=C1
- Source
- ZINC000002173669
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.509 |
| LogS | -2.318 | LogD | 1.846 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.976 |
| F30 % | 0.819 | Caco-2 | -4.8 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.763 | PPB | 66.982 |
| VD | 0.601 | Fu | 0.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.501 | CYP2B6 substrate | 0.509 |
| CYP2C19 inhibitor | 0.22 | CYP2C19 substrate | 0.521 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.715 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.521 |
| CYP2D6 substrate | 0.084 | CYP2E1 substrate | 0.404 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.051 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.928 | CL | 8.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.069 | Hepatotoxicity | 0.489 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.974 |
| FDAMDD | 0.755 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.765 | Eye Corrosion | 0.676 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.881 | IGC50 | 5.31 |
| LC50FM | 6.193 | LC50DM | 5.966 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.665 |
| NR-AhR | 0.078 | NR-Aromatase | 0.628 |
| NR-ER | 0.822 | NR-ER-LBD | 0.842 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.896 |
| SR-MMP | 0.987 | SR-p53 | 0.892 |
Similar covalent drugs
No similar covalent drugs found for this compound.