Compound information
- Natural Products
- ZC170219
- Molecular Formula
- C7H5ClO2
- Molecular Weight
- 155.99780708 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H5ClO2/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,1H3
- InChI Key
- MVBHZTNEVAESLJ-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C=C(Cl)C1=O
- Source
- ZINC000003051894
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.284 |
| LogS | -1.774 | LogD | 1.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.005 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.62 | Caco-2 | -4.565 |
| MDCK | -4.458 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 56.061 |
| VD | 0.745 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.447 |
| CYP2A6 substrate | 0.38 | CYP2B6 substrate | 0.394 |
| CYP2C19 inhibitor | 0.751 | CYP2C19 substrate | 0.447 |
| CYP2C8 substrate | 0.556 | CYP2C9 inhibitor | 0.483 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.44 |
| CYP2D6 substrate | 0.1 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.107 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 5.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.982 |
| FDAMDD | 0.635 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.989 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.94 | IGC50 | 4.2 |
| LC50FM | 5.608 | LC50DM | 5.689 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.672 |
| NR-AhR | 0.162 | NR-Aromatase | 0.342 |
| NR-ER | 0.233 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.954 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.772 |
| SR-MMP | 0.676 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.