Compound information
- Natural Products
- ZC1144718
- Molecular Formula
- C19H17BO3
- Molecular Weight
- 304.127074804 g/mol
- Structure
-
- IUPAC Name
- [4-(4-benzyloxyphenyl)phenyl]boronic acid
- InChI
- InChI=1S/C19H17BO3/c21-20(22)18-10-6-16(7-11-18)17-8-12-19(13-9-17)23-14-15-4-2-1-3-5-15/h1-13,21-22H,14H2
- InChI Key
- QNTKEFUYQWYPQF-UHFFFAOYSA-N
- SMILES
- OB(O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
- Source
- ZINC000169744558
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.69 Å2 | LogP | 4.079 |
| LogS | -5.319 | LogD | 4.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.736 |
| HIA | 0.901 | F20 % | 0.024 |
| F30 % | 0.0 | Caco-2 | -4.507 |
| MDCK | -4.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 95.466 |
| VD | 1.257 | Fu | 1.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.338 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.885 | CYP2C9 inhibitor | 0.266 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.152 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.958 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.136 | CL | 13.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.141 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.159 | Eye Corrosion | 0.026 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.905 | IGC50 | 4.896 |
| LC50FM | 5.383 | LC50DM | 5.252 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.574 | NR-AR-LBD | 0.98 |
| NR-AhR | 0.726 | NR-Aromatase | 0.959 |
| NR-ER | 0.925 | NR-ER-LBD | 0.925 |
| NR-PPAR-gamma | 0.983 | SR-ARE | 0.571 |
| SR-ATAD5 | 0.976 | SR-HSE | 0.989 |
| SR-MMP | 0.706 | SR-p53 | 0.995 |
Similar covalent drugs
No similar covalent drugs found for this compound.