Compound information
- Natural Products
- NACP98513
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H6O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9H,1H3
- InChI Key
- OUSQDTMHWCQLAU-UHFFFAOYSA-N
- SMILES
- O=C1C=C(O)C(=O)C(=C1)C
- CAS
- 2446-75-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0106705
Warheads
- 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 | 0 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 0.64 |
| LogS | -1.081 | LogD | 0.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.006 |
| HIA | 0.987 | F20 % | 0.993 |
| F30 % | 0.237 | Caco-2 | -4.64 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 76.805 |
| VD | 0.665 | Fu | 0.552 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.045 | CYP1A2 substrate | 0.379 |
| CYP2A6 substrate | 0.323 | CYP2B6 substrate | 0.336 |
| CYP2C19 inhibitor | 0.161 | CYP2C19 substrate | 0.341 |
| CYP2C8 substrate | 0.466 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.694 |
| CYP2D6 substrate | 0.058 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.019 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 3.198 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.346 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.796 |
| FDAMDD | 0.566 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 2.198 |
| LC50FM | 4.682 | LC50DM | 4.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.117 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.006 | NR-Aromatase | 0.074 |
| NR-ER | 0.23 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.723 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.555 | SR-HSE | 0.394 |
| SR-MMP | 0.069 | SR-p53 | 0.391 |
Similar covalent drugs
No similar covalent drugs found for this compound.