Compound information
- Natural Products
- NACP168580
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
- InChI Key
- ZJKWJHONFFKJHG-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(OC)=C1
- CAS
- 2880-58-2
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0221542
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 0.224 |
| LogS | -0.93 | LogD | 0.828 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.971 |
| F30 % | 0.08 | Caco-2 | -4.676 |
| MDCK | -4.338 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 78.871 |
| VD | 0.724 | Fu | 0.451 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.417 |
| CYP2A6 substrate | 0.372 | CYP2B6 substrate | 0.394 |
| CYP2C19 inhibitor | 0.208 | CYP2C19 substrate | 0.385 |
| CYP2C8 substrate | 0.497 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.071 | CYP2E1 substrate | 0.408 |
| CYP3A4 inhibitor | 0.171 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 8.157 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.864 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 0.711 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.694 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.914 | IGC50 | 4.823 |
| LC50FM | 5.444 | LC50DM | 6.025 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.442 |
| NR-AhR | 0.004 | NR-Aromatase | 0.228 |
| NR-ER | 0.189 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.851 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.591 | SR-HSE | 0.815 |
| SR-MMP | 0.704 | SR-p53 | 0.394 |
Similar covalent drugs
No similar covalent drugs found for this compound.