Compound information
- Natural Products
- ZC14692
- Molecular Formula
- C7H7BO3
- Molecular Weight
- 150.048824484 g/mol
- Structure
-
- IUPAC Name
- (2-formylphenyl)boronic acid
- InChI
- InChI=1S/C7H7BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5,10-11H
- InChI Key
- DGUWACLYDSWXRZ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1B(O)O
- Source
- ZINC000169743254
Warheads
- Aldehydic carbonyl
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 0.526 |
| LogS | -1.458 | LogD | 0.834 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.004 |
| HIA | 0.542 | F20 % | 0.851 |
| F30 % | 0.0 | Caco-2 | -4.395 |
| MDCK | -4.76 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 71.874 |
| VD | 1.044 | Fu | 0.816 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.404 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.021 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.562 | CYP2E1 substrate | 0.28 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.55 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 8.694 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.137 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.122 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.643 | IGC50 | 2.755 |
| LC50FM | 4.1 | LC50DM | 2.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.991 |
| NR-AhR | 0.02 | NR-Aromatase | 0.98 |
| NR-ER | 0.662 | NR-ER-LBD | 0.711 |
| NR-PPAR-gamma | 0.975 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.977 | SR-HSE | 0.994 |
| SR-MMP | 0.086 | SR-p53 | 0.999 |
Similar covalent drugs
No similar covalent drugs found for this compound.