Compound information
- Natural Products
- ZC738644
- Molecular Formula
- C12H7ClO2
- Molecular Weight
- 218.013457144 g/mol
- Structure
-
- IUPAC Name
- 2-(3-chlorophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7ClO2/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H
- InChI Key
- RFASLPNXDILHEB-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2cccc(Cl)c2)=C1
- Source
- ZINC000000095319
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 | 2.61 |
| LogS | -3.161 | LogD | 2.939 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.428 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.656 |
| MDCK | -4.464 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 84.529 |
| VD | 0.483 | Fu | 1.566 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.817 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.251 |
| CYP2D6 substrate | 0.225 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.111 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.723 | CL | 2.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.515 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.936 |
| FDAMDD | 0.88 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.757 | Eye Corrosion | 0.705 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.031 | IGC50 | 5.307 |
| LC50FM | 6.32 | LC50DM | 6.251 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.019 | NR-Aromatase | 0.752 |
| NR-ER | 0.369 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.868 | SR-ARE | 0.956 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.87 |
| SR-MMP | 0.984 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.