Compound information
- Natural Products
- ZC51971
- Molecular Formula
- C6H5BClFO2
- Molecular Weight
- 174.0055157 g/mol
- Structure
-
- IUPAC Name
- (3-chloro-4-fluoro-phenyl)boronic acid
- InChI
- InChI=1S/C6H5BClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,10-11H
- InChI Key
- WJDZZXIDQYKVDG-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(F)c(Cl)c1
- Source
- ZINC000169743302
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 | 1.612 |
| LogS | -2.082 | LogD | 2.42 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.242 | Pgp substrate | 0.003 |
| HIA | 0.788 | F20 % | 0.476 |
| F30 % | 0.0 | Caco-2 | -4.55 |
| MDCK | -4.237 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 85.212 |
| VD | 1.407 | Fu | 0.973 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.356 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.576 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.64 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.867 | CYP2E1 substrate | 0.492 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.52 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.3 | CL | 11.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.038 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.363 | IGC50 | 2.794 |
| LC50FM | 4.534 | LC50DM | 3.728 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.248 | NR-AR-LBD | 0.953 |
| NR-AhR | 0.151 | NR-Aromatase | 0.938 |
| NR-ER | 0.542 | NR-ER-LBD | 0.686 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.237 |
| SR-ATAD5 | 0.943 | SR-HSE | 0.988 |
| SR-MMP | 0.018 | SR-p53 | 0.993 |
Similar covalent drugs
No similar covalent drugs found for this compound.