Compound information
- Natural Products
- ZC52016
- Molecular Formula
- C7H8BClO2
- Molecular Weight
- 170.030587576 g/mol
- Structure
-
- IUPAC Name
- (3-chloro-4-methyl-phenyl)boronic acid
- InChI
- InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
- InChI Key
- YTJUYWRCAZWVSX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(B(O)O)cc1Cl
- Source
- ZINC000169743472
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 40.46 Å2 | LogP | 2.025 |
| LogS | -2.444 | LogD | 2.557 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.197 | Pgp substrate | 0.003 |
| HIA | 0.851 | F20 % | 0.829 |
| F30 % | 0.0 | Caco-2 | -4.476 |
| MDCK | -4.248 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 92.406 |
| VD | 1.093 | Fu | 1.017 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.105 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.596 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.625 |
| CYP2C8 substrate | 0.751 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.878 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.309 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 11.219 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.036 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.278 | IGC50 | 2.841 |
| LC50FM | 4.257 | LC50DM | 2.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.948 |
| NR-AhR | 0.125 | NR-Aromatase | 0.937 |
| NR-ER | 0.542 | NR-ER-LBD | 0.669 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.141 |
| SR-ATAD5 | 0.942 | SR-HSE | 0.989 |
| SR-MMP | 0.016 | SR-p53 | 0.993 |
Similar covalent drugs
No similar covalent drugs found for this compound.