Compound information
- Natural Products
- ZC271696
- Molecular Formula
- C7H5BrO2
- Molecular Weight
- 199.9472915 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H5BrO2/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,1H3
- InChI Key
- WTTXPOKQAYXZIK-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C=C(Br)C1=O
- Source
- ZINC000001648347
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 | 1.354 |
| LogS | -2.263 | LogD | 1.845 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.009 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.444 | Caco-2 | -4.543 |
| MDCK | -4.438 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 79.334 |
| VD | 0.787 | Fu | 0.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.444 |
| CYP2A6 substrate | 0.366 | CYP2B6 substrate | 0.394 |
| CYP2C19 inhibitor | 0.817 | CYP2C19 substrate | 0.435 |
| CYP2C8 substrate | 0.552 | CYP2C9 inhibitor | 0.374 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.422 |
| CYP2D6 substrate | 0.103 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.06 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 6.998 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.991 |
| FDAMDD | 0.525 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.997 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.788 | IGC50 | 4.218 |
| LC50FM | 5.64 | LC50DM | 5.832 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.726 |
| NR-AhR | 0.08 | NR-Aromatase | 0.193 |
| NR-ER | 0.234 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.959 |
| SR-ATAD5 | 0.731 | SR-HSE | 0.762 |
| SR-MMP | 0.18 | SR-p53 | 0.84 |
Similar covalent drugs
No similar covalent drugs found for this compound.