Compound information
- Natural Products
- ZC1653162
- Molecular Formula
- C12H6Cl2O2
- Molecular Weight
- 251.974484792 g/mol
- Structure
-
- IUPAC Name
- 2-(3,4-dichlorophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H6Cl2O2/c13-10-3-1-7(5-11(10)14)9-6-8(15)2-4-12(9)16/h1-6H
- InChI Key
- HYHPITZFKVCMLJ-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(Cl)c(Cl)c2)=C1
- Source
- ZINC000003162449
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.236 |
| LogS | -4.034 | LogD | 3.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.934 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.965 | Caco-2 | -4.67 |
| MDCK | -4.523 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.925 | PPB | 90.599 |
| VD | 0.523 | Fu | 1.614 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.677 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.919 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.584 |
| CYP2D6 substrate | 0.156 | CYP2E1 substrate | 0.401 |
| CYP3A4 inhibitor | 0.25 | CYP3A4 substrate | 0.36 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 2.09 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.783 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.814 |
| FDAMDD | 0.905 | Skin Sensitization | 0.834 |
| Carcinogenicity | 0.776 | Eye Corrosion | 0.62 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.292 | IGC50 | 5.566 |
| LC50FM | 6.727 | LC50DM | 6.3 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.634 |
| NR-AhR | 0.351 | NR-Aromatase | 0.889 |
| NR-ER | 0.494 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.921 |
| SR-MMP | 0.989 | SR-p53 | 0.9 |
Similar covalent drugs
No similar covalent drugs found for this compound.