Compound information
- Natural Products
- NACP140055
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-5-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O3/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,1-2H3
- InChI Key
- VJVOAGLABGZRSL-UHFFFAOYSA-N
- SMILES
- O=C1C=C(C(=O)C=C1OC)C
- CAS
- 614-13-1
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0269462
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | 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 | 0.781 |
| LogS | -1.529 | LogD | 1.145 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.011 |
| HIA | 0.963 | F20 % | 0.711 |
| F30 % | 0.074 | Caco-2 | -4.656 |
| MDCK | -4.346 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 84.255 |
| VD | 0.741 | Fu | 0.463 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.381 |
| CYP2A6 substrate | 0.4 | CYP2B6 substrate | 0.435 |
| CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.432 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.782 |
| CYP2D6 substrate | 0.067 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.62 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.908 | CL | 8.869 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.992 |
| FDAMDD | 0.581 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 4.362 |
| LC50FM | 5.309 | LC50DM | 5.449 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.006 | NR-Aromatase | 0.074 |
| NR-ER | 0.223 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.426 |
| SR-MMP | 0.483 | SR-p53 | 0.689 |
Similar covalent drugs
No similar covalent drugs found for this compound.