Compound information
- Natural Products
- ZC15305
- Molecular Formula
- C7H6BClO3
- Molecular Weight
- 184.009852132 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-formyl-phenyl)boronic acid
- InChI
- InChI=1S/C7H6BClO3/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-4,11-12H
- InChI Key
- KRAAFMSZJGQITE-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(B(O)O)ccc1Cl
- Source
- ZINC000170019527
Warheads
- Aldehydic carbonyl
-
- 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 | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 0.834 |
| LogS | -2.011 | LogD | 1.272 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.003 |
| HIA | 0.565 | F20 % | 0.443 |
| F30 % | 0.0 | Caco-2 | -4.471 |
| MDCK | -5.08 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.929 | PPB | 87.144 |
| VD | 0.995 | Fu | 1.039 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.053 | CYP1A2 substrate | 0.53 |
| CYP2A6 substrate | 0.505 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.698 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.318 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 9.403 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.134 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.095 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.446 | IGC50 | 3.128 |
| LC50FM | 4.501 | LC50DM | 3.317 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.981 |
| NR-AhR | 0.011 | NR-Aromatase | 0.937 |
| NR-ER | 0.627 | NR-ER-LBD | 0.732 |
| NR-PPAR-gamma | 0.961 | SR-ARE | 0.642 |
| SR-ATAD5 | 0.962 | SR-HSE | 0.989 |
| SR-MMP | 0.043 | SR-p53 | 0.996 |
Similar covalent drugs
No similar covalent drugs found for this compound.