Compound information
- Natural Products
- ZC1671366
- Molecular Formula
- C20H16O4
- Molecular Weight
- 320.104858992 g/mol
- Structure
-
- IUPAC Name
- 2,6-dibenzyloxy-1,4-benzoquinone
- InChI
- InChI=1S/C20H16O4/c21-17-11-18(23-13-15-7-3-1-4-8-15)20(22)19(12-17)24-14-16-9-5-2-6-10-16/h1-12H,13-14H2
- InChI Key
- ZPDJHWCGUYEADD-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OCc2ccccc2)C(=O)C(OCc2ccccc2)=C1
- Source
- ZINC000000344440
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 3.295 |
| LogS | -4.967 | LogD | 4.025 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.773 |
| MDCK | -4.455 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.105 | PPB | 90.261 |
| VD | 1.293 | Fu | 1.91 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.993 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.93 |
| CYP2D6 substrate | 0.451 | CYP2E1 substrate | 0.197 |
| CYP3A4 inhibitor | 0.687 | CYP3A4 substrate | 0.751 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.362 | CL | 11.817 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.718 |
| Mutagenicity | 0.684 | Rat Oral Acute Toxicity | 0.118 |
| FDAMDD | 0.829 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.485 | IGC50 | 4.617 |
| LC50FM | 5.757 | LC50DM | 5.629 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.022 | NR-Aromatase | 0.191 |
| NR-ER | 0.528 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.597 |
| SR-MMP | 0.978 | SR-p53 | 0.807 |
Similar covalent drugs
No similar covalent drugs found for this compound.