Compound information
- Natural Products
- ZC736757
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.078644244 g/mol
- Structure
-
- IUPAC Name
- 2-(4-ethoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C14H12O3/c1-2-17-12-6-3-10(4-7-12)13-9-11(15)5-8-14(13)16/h3-9H,2H2,1H3
- InChI Key
- UWAFVPYNCBNXAU-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000000276765
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.435 |
| LogS | -3.397 | LogD | 2.85 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.728 | Caco-2 | -4.747 |
| MDCK | -4.49 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 77.03 |
| VD | 0.67 | Fu | 1.074 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.868 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.558 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.075 | CYP2D6 inhibitor | 0.434 |
| CYP2D6 substrate | 0.169 | CYP2E1 substrate | 0.381 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.643 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.707 | CL | 6.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.275 | Hepatotoxicity | 0.4 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.93 |
| FDAMDD | 0.783 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.3 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.898 | IGC50 | 5.237 |
| LC50FM | 6.331 | LC50DM | 6.296 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.255 | NR-AR-LBD | 0.509 |
| NR-AhR | 0.083 | NR-Aromatase | 0.771 |
| NR-ER | 0.704 | NR-ER-LBD | 0.581 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.681 | SR-HSE | 0.871 |
| SR-MMP | 0.982 | SR-p53 | 0.852 |
Similar covalent drugs
No similar covalent drugs found for this compound.