Compound information
- Natural Products
- ZC1116
- Molecular Formula
- C8H9BO5
- Molecular Weight
- 196.054303788 g/mol
- Structure
-
- IUPAC Name
- 2-(4-boronophenoxy)acetic acid
- InChI
- InChI=1S/C8H9BO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,12-13H,5H2,(H,10,11)
- InChI Key
- RJTGNLGIQQFSEI-UHFFFAOYSA-N
- SMILES
- O=C(O)COc1ccc(B(O)O)cc1
- Source
- ZINC000169904030
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 86.99 Å2 | LogP | -0.461 |
| LogS | -1.242 | LogD | -1.13 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.007 |
| HIA | 0.572 | F20 % | 0.067 |
| F30 % | 0.0 | Caco-2 | -5.338 |
| MDCK | -5.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 70.439 |
| VD | 0.286 | Fu | 0.939 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.319 |
| CYP2A6 substrate | 0.235 | CYP2B6 substrate | 0.322 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.425 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.356 | CYP2E1 substrate | 0.123 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.077 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 8.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.863 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.016 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.278 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.38 | IGC50 | 1.629 |
| LC50FM | 3.103 | LC50DM | 2.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.946 |
| NR-AhR | 0.058 | NR-Aromatase | 0.809 |
| NR-ER | 0.554 | NR-ER-LBD | 0.638 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.466 |
| SR-ATAD5 | 0.942 | SR-HSE | 0.978 |
| SR-MMP | 0.011 | SR-p53 | 0.992 |
Similar covalent drugs
No similar covalent drugs found for this compound.