Compound information
- Natural Products
- ZC51966
- Molecular Formula
- C6H5BCl2O2
- Molecular Weight
- 189.97596516 g/mol
- Structure
-
- IUPAC Name
- (3,4-dichlorophenyl)boronic acid
- InChI
- InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
- InChI Key
- JKIGHOARKAIPJI-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(Cl)c(Cl)c1
- Source
- ZINC000169743235
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 | 2.183 |
| LogS | -2.673 | LogD | 2.797 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.401 | Pgp substrate | 0.002 |
| HIA | 0.753 | F20 % | 0.489 |
| F30 % | 0.0 | Caco-2 | -4.59 |
| MDCK | -4.242 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.923 | PPB | 93.886 |
| VD | 1.691 | Fu | 1.163 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.514 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.089 | CYP2C19 substrate | 0.602 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.658 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.336 | CL | 11.3 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.092 |
| FDAMDD | 0.039 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.004 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.434 | IGC50 | 3.624 |
| LC50FM | 4.695 | LC50DM | 3.461 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.954 |
| NR-AhR | 0.283 | NR-Aromatase | 0.942 |
| NR-ER | 0.592 | NR-ER-LBD | 0.723 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.52 |
| SR-ATAD5 | 0.946 | SR-HSE | 0.991 |
| SR-MMP | 0.043 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.