Compound information
- Natural Products
- ZC14740
- Molecular Formula
- C6H6BClO3
- Molecular Weight
- 172.009852132 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-hydroxy-phenyl)boronic acid
- InChI
- InChI=1S/C6H6BClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9-11H
- InChI Key
- XMMHXKOVZNBHSA-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(Cl)c(O)c1
- Source
- ZINC000169746606
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 60.69 Å2 | LogP | 0.779 |
| LogS | -0.875 | LogD | 1.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.003 |
| HIA | 0.275 | F20 % | 0.017 |
| F30 % | 0.0 | Caco-2 | -5.038 |
| MDCK | -5.399 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.203 | PPB | 91.323 |
| VD | 1.049 | Fu | 1.058 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.54 |
| CYP2A6 substrate | 0.509 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.538 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.661 | CYP2E1 substrate | 0.288 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.079 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 14.477 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.156 |
| FDAMDD | 0.036 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.208 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.47 | IGC50 | 2.886 |
| LC50FM | 4.096 | LC50DM | 2.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.964 |
| NR-AhR | 0.422 | NR-Aromatase | 0.951 |
| NR-ER | 0.731 | NR-ER-LBD | 0.791 |
| NR-PPAR-gamma | 0.958 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.957 | SR-HSE | 0.991 |
| SR-MMP | 0.271 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.