Compound information
- Natural Products
- ZC374
- Molecular Formula
- C7H7BO4
- Molecular Weight
- 166.043739104 g/mol
- Structure
-
- IUPAC Name
- (5-formyl-2-hydroxy-phenyl)boronic acid
- InChI
- InChI=1S/C7H7BO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10-12H
- InChI Key
- UZWDXMNHBAFRLN-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(B(O)O)c1
- Source
- ZINC000642814685
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 | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.76 Å2 | LogP | 0.13 |
| LogS | -2.123 | LogD | 0.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.007 |
| HIA | 0.108 | F20 % | 0.01 |
| F30 % | 0.0 | Caco-2 | -4.768 |
| MDCK | -5.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 79.422 |
| VD | 0.934 | Fu | 0.594 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.498 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.012 | CYP2C19 substrate | 0.498 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.587 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.189 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 12.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.746 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.158 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.778 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.53 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.391 | IGC50 | 3.044 |
| LC50FM | 4.386 | LC50DM | 2.662 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.99 |
| NR-AhR | 0.07 | NR-Aromatase | 0.979 |
| NR-ER | 0.782 | NR-ER-LBD | 0.821 |
| NR-PPAR-gamma | 0.975 | SR-ARE | 0.949 |
| SR-ATAD5 | 0.98 | SR-HSE | 0.994 |
| SR-MMP | 0.105 | SR-p53 | 0.999 |
Similar covalent drugs
No similar covalent drugs found for this compound.