Compound information
- Natural Products
- ZC1651368
- Molecular Formula
- C18H12O2
- Molecular Weight
- 260.083729624 g/mol
- Structure
-
- IUPAC Name
- 2,5-diphenyl-1,4-benzoquinone
- InChI
- InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H
- InChI Key
- QYXHDJJYVDLECA-UHFFFAOYSA-N
- SMILES
- O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1
- Source
- ZINC000000542421
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.185 |
| LogS | -5.374 | LogD | 3.419 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.437 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.957 |
| F30 % | 0.415 | Caco-2 | -4.779 |
| MDCK | -4.273 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 81.203 |
| VD | 0.754 | Fu | 1.937 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.913 | CYP2C19 substrate | 0.595 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.998 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.108 | CYP2E1 substrate | 0.373 |
| CYP3A4 inhibitor | 0.151 | CYP3A4 substrate | 0.698 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 4.041 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.386 | Rat Oral Acute Toxicity | 0.906 |
| FDAMDD | 0.687 | Skin Sensitization | 0.784 |
| Carcinogenicity | 0.252 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.813 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.332 | IGC50 | 4.548 |
| LC50FM | 6.656 | LC50DM | 5.864 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.495 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.028 | NR-Aromatase | 0.637 |
| NR-ER | 0.87 | NR-ER-LBD | 0.636 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.958 |
| SR-ATAD5 | 0.637 | SR-HSE | 0.613 |
| SR-MMP | 0.991 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.