Compound information
- Natural Products
- ZC63817
- Molecular Formula
- C6H5BBrClO2
- Molecular Weight
- 233.92544958 g/mol
- Structure
-
- IUPAC Name
- (4-bromo-3-chloro-phenyl)boronic acid
- InChI
- InChI=1S/C6H5BBrClO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
- InChI Key
- JPQSXMYVYQZQOV-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(Br)c(Cl)c1
- Source
- ZINC000169746249
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 40.46 Å2 | LogP | 2.236 |
| LogS | -2.861 | LogD | 2.769 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.684 | Pgp substrate | 0.003 |
| HIA | 0.837 | F20 % | 0.594 |
| F30 % | 0.0 | Caco-2 | -4.545 |
| MDCK | -4.333 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.886 | PPB | 93.124 |
| VD | 1.294 | Fu | 0.979 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.749 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.11 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.863 | CYP2E1 substrate | 0.533 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.451 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.316 | CL | 10.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.056 | Skin Sensitization | 0.114 |
| Carcinogenicity | 0.009 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.45 | IGC50 | 3.649 |
| LC50FM | 4.87 | LC50DM | 4.004 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.952 |
| NR-AhR | 0.331 | NR-Aromatase | 0.94 |
| NR-ER | 0.567 | NR-ER-LBD | 0.708 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.268 |
| SR-ATAD5 | 0.945 | SR-HSE | 0.99 |
| SR-MMP | 0.028 | SR-p53 | 0.993 |
Similar covalent drugs
No similar covalent drugs found for this compound.