Compound information
- Natural Products
- ZC15661
- Molecular Formula
- C7H7BO4
- Molecular Weight
- 166.043739104 g/mol
- Structure
-
- IUPAC Name
- 4-boronobenzoic acid
- InChI
- InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
- InChI Key
- SIAVMDKGVRXFAX-UHFFFAOYSA-N
- SMILES
- O=C(O)c1ccc(B(O)O)cc1
- Source
- ZINC000169743194
Warheads
- 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 | 3 |
| Topological Polar Surface Area | 77.76 Å2 | LogP | 0.715 |
| LogS | -2.152 | LogD | -0.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.011 |
| HIA | 0.634 | F20 % | 0.046 |
| F30 % | 0.0 | Caco-2 | -5.185 |
| MDCK | -5.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.743 | PPB | 74.926 |
| VD | 0.379 | Fu | 0.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.342 | CYP2B6 substrate | 0.41 |
| CYP2C19 inhibitor | 0.008 | CYP2C19 substrate | 0.434 |
| CYP2C8 substrate | 0.537 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.173 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.047 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.813 | CL | 7.898 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.356 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.014 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.365 | IGC50 | 2.29 |
| LC50FM | 3.033 | LC50DM | 1.37 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.945 |
| NR-AhR | 0.042 | NR-Aromatase | 0.866 |
| NR-ER | 0.485 | NR-ER-LBD | 0.701 |
| NR-PPAR-gamma | 0.945 | SR-ARE | 0.395 |
| SR-ATAD5 | 0.941 | SR-HSE | 0.979 |
| SR-MMP | 0.014 | SR-p53 | 0.988 |
Similar covalent drugs
No similar covalent drugs found for this compound.