Compound information
- Natural Products
- ZC14813
- Molecular Formula
- C7H8BClO3
- Molecular Weight
- 186.025502196 g/mol
- Structure
-
- IUPAC Name
- [3-chloro-4-(hydroxymethyl)phenyl]boronic acid
- InChI
- InChI=1S/C7H8BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2
- InChI Key
- GPDIABAAAASRGZ-UHFFFAOYSA-N
- SMILES
- OCc1ccc(B(O)O)cc1Cl
- Source
- ZINC000169977542
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 | 60.69 Å2 | LogP | 0.698 |
| LogS | -1.263 | LogD | 1.634 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.01 |
| HIA | 0.101 | F20 % | 0.27 |
| F30 % | 0.0 | Caco-2 | -4.988 |
| MDCK | -5.359 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.823 | PPB | 71.16 |
| VD | 0.936 | Fu | 0.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.587 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.586 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.626 | CYP2E1 substrate | 0.131 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.398 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.468 | CL | 8.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.026 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.814 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.444 | IGC50 | 1.663 |
| LC50FM | 3.711 | LC50DM | 2.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.961 |
| NR-AhR | 0.288 | NR-Aromatase | 0.952 |
| NR-ER | 0.507 | NR-ER-LBD | 0.698 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.741 |
| SR-ATAD5 | 0.947 | SR-HSE | 0.988 |
| SR-MMP | 0.015 | SR-p53 | 0.992 |
Similar covalent drugs
No similar covalent drugs found for this compound.