Compound information
- Natural Products
- ZC1653636
- Molecular Formula
- C20H16O2
- Molecular Weight
- 288.115029752 g/mol
- Structure
-
- IUPAC Name
- 2,6-dibenzyl-1,4-benzoquinone
- InChI
- InChI=1S/C20H16O2/c21-19-13-17(11-15-7-3-1-4-8-15)20(22)18(14-19)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
- InChI Key
- OPOCCESRBUQPTA-UHFFFAOYSA-N
- SMILES
- O=C1C=C(Cc2ccccc2)C(=O)C(Cc2ccccc2)=C1
- Source
- ZINC000001556284
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.439 |
| LogS | -4.59 | LogD | 3.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.606 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.972 |
| F30 % | 0.201 | Caco-2 | -4.675 |
| MDCK | -4.424 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.779 | PPB | 95.953 |
| VD | 0.847 | Fu | 1.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.989 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.721 |
| CYP2D6 substrate | 0.663 | CYP2E1 substrate | 0.182 |
| CYP3A4 inhibitor | 0.338 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.712 | CL | 5.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.165 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.223 |
| FDAMDD | 0.85 | Skin Sensitization | 0.776 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.626 | IGC50 | 4.53 |
| LC50FM | 6.569 | LC50DM | 5.328 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.171 | NR-Aromatase | 0.203 |
| NR-ER | 0.497 | NR-ER-LBD | 0.505 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.941 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.6 |
| SR-MMP | 0.964 | SR-p53 | 0.819 |
Similar covalent drugs
No similar covalent drugs found for this compound.