Compound information
- Natural Products
- ZC775332
- Molecular Formula
- C14H23BO3
- Molecular Weight
- 250.174024996 g/mol
- Structure
-
- IUPAC Name
- (2-octoxyphenyl)boronic acid
- InChI
- InChI=1S/C14H23BO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11,16-17H,2-6,9,12H2,1H3
- InChI Key
- IXBINCPWFBHJHE-UHFFFAOYSA-N
- SMILES
- CCCCCCCCOc1ccccc1B(O)O
- Source
- ZINC000196376957
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.69 Å2 | LogP | 4.528 |
| LogS | -4.31 | LogD | 3.966 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.16 | Pgp substrate | 0.004 |
| HIA | 0.885 | F20 % | 0.022 |
| F30 % | 0.0 | Caco-2 | -4.437 |
| MDCK | -4.466 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 94.327 |
| VD | 0.666 | Fu | 1.781 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.407 |
| CYP2A6 substrate | 0.588 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.213 | CYP2C19 substrate | 0.589 |
| CYP2C8 substrate | 0.508 | CYP2C9 inhibitor | 0.137 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.43 |
| CYP2D6 substrate | 0.482 | CYP2E1 substrate | 0.754 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.658 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.467 | CL | 11.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.215 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.039 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.513 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.276 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.289 | IGC50 | 4.335 |
| LC50FM | 5.072 | LC50DM | 3.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.617 | NR-AR-LBD | 0.968 |
| NR-AhR | 0.723 | NR-Aromatase | 0.991 |
| NR-ER | 0.666 | NR-ER-LBD | 0.733 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.966 | SR-HSE | 0.996 |
| SR-MMP | 0.8 | SR-p53 | 0.998 |
Similar covalent drugs
No similar covalent drugs found for this compound.