Compound information
- Natural Products
- ZC259417
- Molecular Formula
- C6HCl3O2
- Molecular Weight
- 209.904212312 g/mol
- Structure
-
- IUPAC Name
- 2,3,5-trichloro-1,4-benzoquinone
- InChI
- InChI=1S/C6HCl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H
- InChI Key
- KSFNQTZBTVALRV-UHFFFAOYSA-N
- SMILES
- O=C1C=C(Cl)C(=O)C(Cl)=C1Cl
- Source
- ZINC000001593823
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.388 |
| LogS | -2.253 | LogD | 2.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.386 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.956 |
| F30 % | 0.625 | Caco-2 | -4.646 |
| MDCK | -4.299 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 89.099 |
| VD | 0.993 | Fu | 1.399 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.376 |
| CYP2A6 substrate | 0.361 | CYP2B6 substrate | 0.418 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.45 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.992 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.666 |
| CYP2D6 substrate | 0.066 | CYP2E1 substrate | 0.361 |
| CYP3A4 inhibitor | 0.48 | CYP3A4 substrate | 0.508 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 5.786 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.924 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.188 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.994 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.466 | IGC50 | 4.999 |
| LC50FM | 6.187 | LC50DM | 5.243 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.924 |
| NR-AhR | 0.789 | NR-Aromatase | 0.907 |
| NR-ER | 0.289 | NR-ER-LBD | 0.662 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.86 | SR-HSE | 0.979 |
| SR-MMP | 0.982 | SR-p53 | 0.967 |
Similar covalent drugs
No similar covalent drugs found for this compound.