Compound information
- Natural Products
- ZC261239
- Molecular Formula
- C13H10O3
- Molecular Weight
- 214.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-(2-methoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O3/c1-16-13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3
- InChI Key
- BCGGKSIAOHNRGM-UHFFFAOYSA-N
- SMILES
- COc1ccccc1C1=CC(=O)C=CC1=O
- Source
- ZINC000103690883
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.731 |
| LogS | -2.657 | LogD | 2.13 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.871 | Caco-2 | -4.663 |
| MDCK | -4.414 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 77.196 |
| VD | 0.57 | Fu | 1.088 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.475 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.492 |
| CYP2C19 inhibitor | 0.584 | CYP2C19 substrate | 0.663 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.75 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.387 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 0.207 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.862 | CL | 8.906 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.413 |
| Mutagenicity | 0.109 | Rat Oral Acute Toxicity | 0.979 |
| FDAMDD | 0.803 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.315 | Eye Corrosion | 0.188 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.925 | IGC50 | 5.13 |
| LC50FM | 6.149 | LC50DM | 6.059 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.485 |
| NR-AhR | 0.016 | NR-Aromatase | 0.702 |
| NR-ER | 0.341 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.822 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.811 |
| SR-MMP | 0.978 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.