Compound information
- Natural Products
- ZC848910
- Molecular Formula
- C20H14O4
- Molecular Weight
- 318.089208928 g/mol
- Structure
-
- IUPAC Name
- 2-[[4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]methyl]-1,4-benzoquinone
- InChI
- InChI=1S/C20H14O4/c21-17-5-7-19(23)15(11-17)9-13-1-2-14(4-3-13)10-16-12-18(22)6-8-20(16)24/h1-8,11-12H,9-10H2
- InChI Key
- WYQVNAUDNJNNIC-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(Cc2ccc(CC3=CC(=O)C=CC3=O)cc2)=C1
- Source
- ZINC000001556308
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- 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 | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 1.892 |
| LogS | -3.976 | LogD | 2.839 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.007 |
| HIA | 0.965 | F20 % | 0.864 |
| F30 % | 0.014 | Caco-2 | -5.017 |
| MDCK | -4.505 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 85.245 |
| VD | 0.904 | Fu | 1.913 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.044 | CYP1A2 substrate | 0.458 |
| CYP2A6 substrate | 0.239 | CYP2B6 substrate | 0.425 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 0.285 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.503 | CYP3A4 substrate | 0.14 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.7 | CL | 2.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.861 | Hepatotoxicity | 0.116 |
| Mutagenicity | 0.09 | Rat Oral Acute Toxicity | 0.865 |
| FDAMDD | 0.955 | Skin Sensitization | 0.595 |
| Carcinogenicity | 0.78 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.998 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.099 | IGC50 | 6.66 |
| LC50FM | 5.546 | LC50DM | 6.045 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.035 | NR-AR-LBD | 0.974 |
| NR-AhR | 0.091 | NR-Aromatase | 0.918 |
| NR-ER | 0.206 | NR-ER-LBD | 0.703 |
| NR-PPAR-gamma | 0.99 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.815 | SR-HSE | 0.972 |
| SR-MMP | 0.976 | SR-p53 | 0.965 |
Similar covalent drugs
No similar covalent drugs found for this compound.