Compound information
- Natural Products
- ZC760935
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-(4-ethylphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C14H12O2/c1-2-10-3-5-11(6-4-10)13-9-12(15)7-8-14(13)16/h3-9H,2H2,1H3
- InChI Key
- YURGEZROGXVIGG-UHFFFAOYSA-N
- SMILES
- CCc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000000211617
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.805 |
| LogS | -3.594 | LogD | 2.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.134 | Pgp substrate | 0.019 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.934 | Caco-2 | -4.7 |
| MDCK | -4.447 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 86.339 |
| VD | 0.456 | Fu | 1.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.53 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.692 | CYP2C19 substrate | 0.696 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.813 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.794 |
| CYP2D6 substrate | 0.173 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.104 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.694 | CL | 5.975 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.235 | Hepatotoxicity | 0.795 |
| Mutagenicity | 0.089 | Rat Oral Acute Toxicity | 0.878 |
| FDAMDD | 0.807 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.405 | Eye Corrosion | 0.436 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.889 | IGC50 | 5.307 |
| LC50FM | 6.368 | LC50DM | 6.141 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.486 |
| NR-AhR | 0.027 | NR-Aromatase | 0.767 |
| NR-ER | 0.49 | NR-ER-LBD | 0.554 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.946 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.862 |
| SR-MMP | 0.985 | SR-p53 | 0.793 |
Similar covalent drugs
No similar covalent drugs found for this compound.