Compound information
- Natural Products
- NACP142838
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.036779432 g/mol
- Structure
-
- IUPAC Name
- 2-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
- InChI Key
- VTWDKFNVVLAELH-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(=C1)C
- CAS
- 553-97-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0221358
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 0.879 |
| LogS | -1.172 | LogD | 0.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.027 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.935 | Caco-2 | -4.698 |
| MDCK | -4.267 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 76.708 |
| VD | 0.741 | Fu | 0.455 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.426 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.378 |
| CYP2C19 inhibitor | 0.334 | CYP2C19 substrate | 0.398 |
| CYP2C8 substrate | 0.497 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.304 |
| CYP2D6 substrate | 0.111 | CYP2E1 substrate | 0.498 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.02 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.854 | CL | 6.441 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.997 |
| FDAMDD | 0.821 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.8 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.985 | IGC50 | 4.707 |
| LC50FM | 5.619 | LC50DM | 6.063 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.517 |
| NR-AhR | 0.008 | NR-Aromatase | 0.224 |
| NR-ER | 0.19 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.938 |
| SR-ATAD5 | 0.615 | SR-HSE | 0.841 |
| SR-MMP | 0.22 | SR-p53 | 0.561 |
Similar covalent drugs
No similar covalent drugs found for this compound.