Compound information
- Natural Products
- ZC15482
- Molecular Formula
- C7H6BClO3
- Molecular Weight
- 184.009852132 g/mol
- Structure
-
- IUPAC Name
- (3-chloro-4-formyl-phenyl)boronic acid
- InChI
- InChI=1S/C7H6BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
- InChI Key
- KDIYVLXLPNHJRZ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(B(O)O)cc1Cl
- Source
- ZINC000169744921
Warheads
- Aldehydic carbonyl
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 0.865 |
| LogS | -2.073 | LogD | 1.365 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.002 |
| HIA | 0.761 | F20 % | 0.785 |
| F30 % | 0.0 | Caco-2 | -4.447 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 87.443 |
| VD | 0.957 | Fu | 1.025 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.549 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.033 | CYP2C19 substrate | 0.641 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.809 | CYP2E1 substrate | 0.317 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.317 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 9.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.089 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.395 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.082 |
| LC50FM | 4.496 | LC50DM | 3.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.277 | NR-AR-LBD | 0.98 |
| NR-AhR | 0.014 | NR-Aromatase | 0.934 |
| NR-ER | 0.626 | NR-ER-LBD | 0.747 |
| NR-PPAR-gamma | 0.964 | SR-ARE | 0.55 |
| SR-ATAD5 | 0.962 | SR-HSE | 0.989 |
| SR-MMP | 0.033 | SR-p53 | 0.996 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.