Compound information
- Natural Products
- ZC166211
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- 2-phenyl-1,4-benzoquinone
- InChI
- InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
- InChI Key
- RLQZIECDMISZHS-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccccc2)=C1
- Source
- ZINC000000155902
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.846 |
| LogS | -2.293 | LogD | 2.227 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.145 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.897 | Caco-2 | -4.729 |
| MDCK | -4.37 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 74.707 |
| VD | 0.54 | Fu | 1.147 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.47 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.526 | CYP2C19 substrate | 0.521 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.071 | CYP2E1 substrate | 0.535 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.155 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 4.959 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.073 | Hepatotoxicity | 0.226 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.96 |
| FDAMDD | 0.852 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.78 | Eye Corrosion | 0.518 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.984 | IGC50 | 5.102 |
| LC50FM | 6.069 | LC50DM | 6.111 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.425 |
| NR-AhR | 0.013 | NR-Aromatase | 0.586 |
| NR-ER | 0.425 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.839 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.84 |
| SR-MMP | 0.98 | SR-p53 | 0.806 |
Similar covalent drugs
No similar covalent drugs found for this compound.