Compound information
- Natural Products
- ZC20710
- Molecular Formula
- C8H8BBrO3
- Molecular Weight
- 241.974986616 g/mol
- Structure
-
- IUPAC Name
- [4-(2-bromoacetyl)phenyl]boronic acid
- InChI
- InChI=1S/C8H8BBrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2
- InChI Key
- BQZTUNUYGFMPBU-UHFFFAOYSA-N
- SMILES
- O=C(CBr)c1ccc(B(O)O)cc1
- Source
- ZINC000196800510
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 1.025 |
| LogS | -2.703 | LogD | 1.171 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.005 |
| HIA | 0.892 | F20 % | 0.887 |
| F30 % | 0.0 | Caco-2 | -4.369 |
| MDCK | -4.339 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 73.074 |
| VD | 0.975 | Fu | 0.86 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.475 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.914 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.429 | CYP2E1 substrate | 0.146 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.492 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 9.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.177 | Rat Oral Acute Toxicity | 0.617 |
| FDAMDD | 0.048 | Skin Sensitization | 0.897 |
| Carcinogenicity | 0.816 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.471 | IGC50 | 5.392 |
| LC50FM | 5.587 | LC50DM | 5.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.321 | NR-AR-LBD | 0.983 |
| NR-AhR | 0.666 | NR-Aromatase | 0.915 |
| NR-ER | 0.799 | NR-ER-LBD | 0.842 |
| NR-PPAR-gamma | 0.964 | SR-ARE | 0.942 |
| SR-ATAD5 | 0.975 | SR-HSE | 0.994 |
| SR-MMP | 0.027 | SR-p53 | 0.996 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.