Compound information
- Natural Products
- ZC169554
- Molecular Formula
- C12H11BO2
- Molecular Weight
- 198.085209992 g/mol
- Structure
-
- IUPAC Name
- [(E)-2-(1-naphthyl)vinyl]boronic acid
- InChI
- InChI=1S/C12H11BO2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9,14-15H/b9-8+
- InChI Key
- KALBJZHUZHGTCI-CMDGGOBGSA-N
- SMILES
- OB(O)/C=C/c1cccc2ccccc12
- Source
- ZINC000198962647
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 40.46 Å2 | LogP | 2.868 |
| LogS | -4.029 | LogD | 2.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.023 |
| HIA | 0.715 | F20 % | 0.353 |
| F30 % | 0.0 | Caco-2 | -4.567 |
| MDCK | -4.145 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 88.243 |
| VD | 0.952 | Fu | 1.47 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.922 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.643 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.235 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 13.81 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.58 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.658 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.546 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.728 | IGC50 | 3.765 |
| LC50FM | 5.19 | LC50DM | 3.512 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.999 |
| NR-AhR | 0.908 | NR-Aromatase | 0.993 |
| NR-ER | 0.836 | NR-ER-LBD | 0.939 |
| NR-PPAR-gamma | 0.999 | SR-ARE | 0.998 |
| SR-ATAD5 | 0.998 | SR-HSE | 1.0 |
| SR-MMP | 0.396 | SR-p53 | 1.0 |
Similar covalent drugs
No similar covalent drugs found for this compound.