Compound information
- Natural Products
- ZC730902
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(o-tolyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O2/c1-9-4-2-3-5-11(9)12-8-10(14)6-7-13(12)15/h2-8H,1H3
- InChI Key
- AREUVOSERCPNQU-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1C1=CC(=O)C=CC1=O
- Source
- ZINC000100277891
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.073 |
| LogS | -2.775 | LogD | 2.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.144 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.918 | Caco-2 | -4.679 |
| MDCK | -4.381 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 81.438 |
| VD | 0.494 | Fu | 1.313 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.494 |
| CYP2A6 substrate | 0.51 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.601 | CYP2C19 substrate | 0.59 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.757 |
| CYP2D6 substrate | 0.126 | CYP2E1 substrate | 0.418 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.193 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 5.441 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.544 |
| Mutagenicity | 0.123 | Rat Oral Acute Toxicity | 0.976 |
| FDAMDD | 0.821 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.673 | Eye Corrosion | 0.603 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.949 | IGC50 | 5.216 |
| LC50FM | 6.197 | LC50DM | 6.262 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.187 | NR-AR-LBD | 0.402 |
| NR-AhR | 0.011 | NR-Aromatase | 0.674 |
| NR-ER | 0.359 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.592 | SR-HSE | 0.816 |
| SR-MMP | 0.981 | SR-p53 | 0.792 |
Similar covalent drugs
No similar covalent drugs found for this compound.