Compound information
- Natural Products
- ZC15292
- Molecular Formula
- C7H7BO3
- Molecular Weight
- 150.048824484 g/mol
- Structure
-
- IUPAC Name
- (3-formylphenyl)boronic acid
- InChI
- InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H
- InChI Key
- HJBGZJMKTOMQRR-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(B(O)O)c1
- Source
- ZINC000169743255
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 | 0.37 |
| LogS | -1.208 | LogD | 0.643 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.005 |
| HIA | 0.401 | F20 % | 0.043 |
| F30 % | 0.0 | Caco-2 | -4.625 |
| MDCK | -5.441 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 70.554 |
| VD | 0.957 | Fu | 0.409 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.056 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.876 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.55 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.109 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 9.189 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.154 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.096 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.548 | IGC50 | 2.699 |
| LC50FM | 4.052 | LC50DM | 2.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.247 | NR-AR-LBD | 0.951 |
| NR-AhR | 0.005 | NR-Aromatase | 0.882 |
| NR-ER | 0.553 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.417 |
| SR-ATAD5 | 0.95 | SR-HSE | 0.982 |
| SR-MMP | 0.014 | SR-p53 | 0.992 |
Similar covalent drugs
No similar covalent drugs found for this compound.