Compound information
- Natural Products
- NACP34039
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.0579088 g/mol
- Structure
-
- IUPAC Name
- 2,5-dimethoxy-3-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C9H10O4/c1-5-8(11)7(12-2)4-6(10)9(5)13-3/h4H,1-3H3
- InChI Key
- FSWSXQVFPSZDSU-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1OC)C
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0274952
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 | 0.478 |
| LogS | -2.438 | LogD | 1.939 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.623 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -4.774 |
| MDCK | -4.421 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 81.613 |
| VD | 1.398 | Fu | 0.461 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.307 |
| CYP2A6 substrate | 0.383 | CYP2B6 substrate | 0.441 |
| CYP2C19 inhibitor | 0.789 | CYP2C19 substrate | 0.505 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.914 |
| CYP2D6 substrate | 0.074 | CYP2E1 substrate | 0.273 |
| CYP3A4 inhibitor | 0.919 | CYP3A4 substrate | 0.034 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 8.957 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.567 |
| FDAMDD | 0.375 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.706 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.52 | IGC50 | 3.606 |
| LC50FM | 4.725 | LC50DM | 4.38 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.391 |
| NR-AhR | 0.008 | NR-Aromatase | 0.07 |
| NR-ER | 0.243 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.624 | SR-ARE | 0.186 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.199 |
| SR-MMP | 0.225 | SR-p53 | 0.84 |
Similar covalent drugs
No similar covalent drugs found for this compound.