Compound information
- Natural Products
- ZC730530
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(m-tolyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O2/c1-9-3-2-4-10(7-9)12-8-11(14)5-6-13(12)15/h2-8H,1H3
- InChI Key
- JFNWRNWSCMSBNI-UHFFFAOYSA-N
- SMILES
- Cc1cccc(C2=CC(=O)C=CC2=O)c1
- Source
- ZINC000059567769
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 | 2.363 |
| LogS | -3.004 | LogD | 2.824 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.827 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.902 | Caco-2 | -4.689 |
| MDCK | -4.335 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 84.686 |
| VD | 0.497 | Fu | 1.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.701 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.157 |
| CYP2D6 substrate | 0.231 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.075 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.764 | CL | 4.35 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.758 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.983 |
| FDAMDD | 0.855 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.304 | Eye Corrosion | 0.494 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.956 | IGC50 | 5.298 |
| LC50FM | 6.273 | LC50DM | 6.157 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.424 |
| NR-AhR | 0.007 | NR-Aromatase | 0.657 |
| NR-ER | 0.317 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.954 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.836 |
| SR-MMP | 0.981 | SR-p53 | 0.778 |
Similar covalent drugs
No similar covalent drugs found for this compound.