Compound information
- Natural Products
- NACP78622
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-ethyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C9H10O3/c1-3-6-4-7(10)5-8(12-2)9(6)11/h4-5H,3H2,1-2H3
- InChI Key
- LZTWXXJTDLQTAT-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0105786
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 | 0.787 |
| LogS | -2.045 | LogD | 1.272 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.21 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.06 |
| F30 % | 0.003 | Caco-2 | -4.69 |
| MDCK | -4.423 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 84.093 |
| VD | 0.721 | Fu | 0.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.425 |
| CYP2A6 substrate | 0.362 | CYP2B6 substrate | 0.438 |
| CYP2C19 inhibitor | 0.71 | CYP2C19 substrate | 0.433 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.086 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.35 |
| CYP2D6 substrate | 0.037 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.54 | CYP3A4 substrate | 0.064 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.912 | CL | 9.402 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.585 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.924 |
| FDAMDD | 0.676 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.63 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.648 | IGC50 | 3.123 |
| LC50FM | 5.303 | LC50DM | 5.11 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.006 | NR-Aromatase | 0.072 |
| NR-ER | 0.224 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.811 |
| SR-ATAD5 | 0.509 | SR-HSE | 0.257 |
| SR-MMP | 0.655 | SR-p53 | 0.741 |
Similar covalent drugs
No similar covalent drugs found for this compound.