Compound information
- Natural Products
- ZC764482
- Molecular Formula
- C12H7ClO2
- Molecular Weight
- 218.013457144 g/mol
- Structure
-
- IUPAC Name
- 2-(4-chlorophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7ClO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
- InChI Key
- ZYZNNQZZYJAPLH-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(Cl)cc2)=C1
- Source
- ZINC000000351548
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.641 |
| LogS | -3.316 | LogD | 2.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.176 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.952 | Caco-2 | -4.731 |
| MDCK | -4.421 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 82.667 |
| VD | 0.541 | Fu | 1.551 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.524 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.662 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.858 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.811 |
| CYP2D6 substrate | 0.231 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.141 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 4.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.649 | Hepatotoxicity | 0.673 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.858 |
| FDAMDD | 0.899 | Skin Sensitization | 0.926 |
| Carcinogenicity | 0.813 | Eye Corrosion | 0.357 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.028 | IGC50 | 5.171 |
| LC50FM | 6.326 | LC50DM | 6.206 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.51 |
| NR-AhR | 0.046 | NR-Aromatase | 0.8 |
| NR-ER | 0.448 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.879 | SR-ARE | 0.956 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.882 |
| SR-MMP | 0.985 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.