Compound information
- Natural Products
- NACP23060
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-ethoxy-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O3/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
- InChI Key
- DFHHICWDTCBHEX-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(OCC)=C1
- CAS
- 51767-58-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0125200
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 0.657 |
| LogS | -1.42 | LogD | 1.22 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.222 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.168 | Caco-2 | -4.7 |
| MDCK | -4.419 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 72.749 |
| VD | 0.676 | Fu | 0.483 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.485 |
| CYP2A6 substrate | 0.481 | CYP2B6 substrate | 0.469 |
| CYP2C19 inhibitor | 0.197 | CYP2C19 substrate | 0.333 |
| CYP2C8 substrate | 0.495 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.238 |
| CYP2D6 substrate | 0.052 | CYP2E1 substrate | 0.363 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.077 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.846 | CL | 8.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.122 | Rat Oral Acute Toxicity | 0.992 |
| FDAMDD | 0.539 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.603 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.988 | IGC50 | 4.961 |
| LC50FM | 5.327 | LC50DM | 5.938 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.117 | NR-AR-LBD | 0.441 |
| NR-AhR | 0.005 | NR-Aromatase | 0.226 |
| NR-ER | 0.19 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.841 |
| SR-MMP | 0.859 | SR-p53 | 0.437 |
Similar covalent drugs
No similar covalent drugs found for this compound.