Compound information
- Natural Products
- ZC15647
- Molecular Formula
- C6H6BClO3
- Molecular Weight
- 172.009852132 g/mol
- Structure
-
- IUPAC Name
- (3-chloro-4-hydroxy-phenyl)boronic acid
- InChI
- InChI=1S/C6H6BClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9-11H
- InChI Key
- WWQIKFZZILXJHG-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(O)c(Cl)c1
- Source
- ZINC000169745294
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 | 0.705 |
| LogS | -0.871 | LogD | 1.285 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.004 |
| HIA | 0.657 | F20 % | 0.068 |
| F30 % | 0.0 | Caco-2 | -4.797 |
| MDCK | -5.43 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.146 | PPB | 91.435 |
| VD | 1.075 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.543 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.704 | CYP2E1 substrate | 0.307 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.082 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.85 | CL | 13.707 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.183 |
| FDAMDD | 0.033 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.987 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.218 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 2.813 |
| LC50FM | 4.075 | LC50DM | 3.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.965 |
| NR-AhR | 0.482 | NR-Aromatase | 0.95 |
| NR-ER | 0.743 | NR-ER-LBD | 0.814 |
| NR-PPAR-gamma | 0.957 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.959 | SR-HSE | 0.992 |
| SR-MMP | 0.294 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.