Compound information
- Natural Products
- ZC15457
- Molecular Formula
- C9H10BNO3
- Molecular Weight
- 191.07537358 g/mol
- Structure
-
- IUPAC Name
- [2-(prop-2-enoylamino)phenyl]boronic acid
- InChI
- InChI=1S/C9H10BNO3/c1-2-9(12)11-8-6-4-3-5-7(8)10(13)14/h2-6,13-14H,1H2,(H,11,12)
- InChI Key
- XGDUBFMBDDZYKB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1B(O)O
- Source
- ZINC000169905229
Warheads
- Acrylamide
-
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 69.56 Å2 | LogP | 0.547 |
| LogS | -2.63 | LogD | 1.019 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.011 |
| HIA | 0.549 | F20 % | 0.422 |
| F30 % | 0.0 | Caco-2 | -4.793 |
| MDCK | -5.035 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 79.548 |
| VD | 0.551 | Fu | 0.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.652 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.671 | CYP2E1 substrate | 0.432 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.836 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.643 | CL | 10.697 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.211 | Skin Sensitization | 0.04 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.14 |
| Eye Irritation | 0.91 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.749 | IGC50 | 2.323 |
| LC50FM | 4.02 | LC50DM | 2.652 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.247 | NR-AR-LBD | 0.987 |
| NR-AhR | 0.8 | NR-Aromatase | 0.977 |
| NR-ER | 0.641 | NR-ER-LBD | 0.721 |
| NR-PPAR-gamma | 0.977 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.977 | SR-HSE | 0.993 |
| SR-MMP | 0.037 | SR-p53 | 0.999 |
Similar covalent drugs
No similar covalent drugs found for this compound.