Compound information
- Natural Products
- ZC729887
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(p-tolyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8H,1H3
- InChI Key
- RGVRHOACBLJGAW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000000177613
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 | 2.427 |
| LogS | -3.186 | LogD | 2.742 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.414 | Pgp substrate | 0.039 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.93 | Caco-2 | -4.699 |
| MDCK | -4.347 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 81.703 |
| VD | 0.459 | Fu | 1.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.611 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.852 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.486 |
| CYP2D6 substrate | 0.234 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.085 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 5.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.65 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.977 |
| FDAMDD | 0.842 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.545 | Eye Corrosion | 0.633 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.88 | IGC50 | 5.267 |
| LC50FM | 6.3 | LC50DM | 6.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.016 | NR-Aromatase | 0.715 |
| NR-ER | 0.426 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.85 |
| SR-MMP | 0.982 | SR-p53 | 0.814 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.