Compound information
- Natural Products
- NACP145602
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.0579088 g/mol
- Structure
-
- IUPAC Name
- 3,5-dimethoxy-2-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C9H10O4/c1-5-6(10)4-7(12-2)8(11)9(5)13-3/h4H,1-3H3
- InChI Key
- WDXZJKJRWASRCE-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(OC)=C1C
- CAS
- 31776-35-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0162183
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 0.436 |
| LogS | -2.135 | LogD | 1.836 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.429 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.637 |
| MDCK | -4.457 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 81.203 |
| VD | 1.343 | Fu | 0.42 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.306 |
| CYP2A6 substrate | 0.386 | CYP2B6 substrate | 0.445 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.495 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.133 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.073 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.899 | CYP3A4 substrate | 0.034 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 8.693 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.624 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.825 |
| FDAMDD | 0.347 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.913 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.921 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.608 | IGC50 | 3.265 |
| LC50FM | 4.721 | LC50DM | 4.386 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.01 | NR-Aromatase | 0.072 |
| NR-ER | 0.241 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.636 | SR-ARE | 0.18 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.183 |
| SR-MMP | 0.456 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.