Compound information
- Natural Products
- NACP139154
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-ethoxy-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C9H10O3/c1-3-12-8-5-7(10)4-6(2)9(8)11/h4-5H,3H2,1-2H3
- InChI Key
- VGNCCQOFTZVXIF-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OCC)C(=O)C(=C1)C
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0216915
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.084 |
| LogS | -1.946 | LogD | 1.513 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.455 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.365 |
| F30 % | 0.019 | Caco-2 | -4.647 |
| MDCK | -4.332 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 68.279 |
| VD | 0.787 | Fu | 0.42 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.418 | CYP2B6 substrate | 0.477 |
| CYP2C19 inhibitor | 0.683 | CYP2C19 substrate | 0.403 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.509 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.529 |
| CYP2D6 substrate | 0.056 | CYP2E1 substrate | 0.364 |
| CYP3A4 inhibitor | 0.295 | CYP3A4 substrate | 0.217 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 8.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.576 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.963 |
| FDAMDD | 0.592 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.765 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.666 | IGC50 | 2.981 |
| LC50FM | 5.207 | LC50DM | 5.295 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.006 | NR-Aromatase | 0.074 |
| NR-ER | 0.21 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.773 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.508 | SR-HSE | 0.255 |
| SR-MMP | 0.45 | SR-p53 | 0.731 |
Similar covalent drugs
No similar covalent drugs found for this compound.