Compound information
- Natural Products
- ZC173312
- Molecular Formula
- C7H5ClO2
- Molecular Weight
- 155.99780708 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H5ClO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
- InChI Key
- BIUBEGIHROOPTQ-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C(Cl)=CC1=O
- Source
- ZINC000002556343
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 | 1.586 |
| LogS | -1.995 | LogD | 1.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.012 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.951 | Caco-2 | -4.679 |
| MDCK | -4.279 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 87.306 |
| VD | 0.736 | Fu | 0.677 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.382 |
| CYP2A6 substrate | 0.38 | CYP2B6 substrate | 0.393 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.453 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.522 |
| CYP2D6 substrate | 0.072 | CYP2E1 substrate | 0.366 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.057 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 7.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.278 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 0.583 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.982 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.082 | IGC50 | 4.909 |
| LC50FM | 5.825 | LC50DM | 5.732 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.767 |
| NR-AhR | 0.195 | NR-Aromatase | 0.654 |
| NR-ER | 0.229 | NR-ER-LBD | 0.546 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.962 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.899 |
| SR-MMP | 0.865 | SR-p53 | 0.891 |
Similar covalent drugs
No similar covalent drugs found for this compound.