Compound information
- Natural Products
- ZC15775
- Molecular Formula
- C7H7BO4
- Molecular Weight
- 166.043739104 g/mol
- Structure
-
- IUPAC Name
- 3-boronobenzoic acid
- InChI
- InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
- InChI Key
- DBVFWZMQJQMJCB-UHFFFAOYSA-N
- SMILES
- O=C(O)c1cccc(B(O)O)c1
- Source
- ZINC000169743198
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 | 0.719 |
| LogS | -1.497 | LogD | -0.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.011 |
| HIA | 0.189 | F20 % | 0.005 |
| F30 % | 0.0 | Caco-2 | -5.168 |
| MDCK | -5.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.858 | PPB | 80.073 |
| VD | 0.471 | Fu | 0.506 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.451 |
| CYP2C8 substrate | 0.536 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.734 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.287 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.024 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.88 | CL | 7.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.681 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.025 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.045 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.358 | IGC50 | 2.307 |
| LC50FM | 3.137 | LC50DM | 1.38 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.929 |
| NR-AhR | 0.011 | NR-Aromatase | 0.832 |
| NR-ER | 0.398 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.501 |
| SR-ATAD5 | 0.935 | SR-HSE | 0.977 |
| SR-MMP | 0.014 | SR-p53 | 0.985 |
Similar covalent drugs
No similar covalent drugs found for this compound.