Compound information
- Natural Products
- ZC14755
- Molecular Formula
- C9H9BO4
- Molecular Weight
- 192.059389168 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(4-boronophenyl)prop-2-enoic acid
- InChI
- InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
- InChI Key
- IEMLKNHGGSYOMP-ZZXKWVIFSA-N
- SMILES
- O=C(O)/C=C/c1ccc(B(O)O)cc1
- Source
- ZINC000169745114
Warheads
- 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 | 77.76 Å2 | LogP | 0.97 |
| LogS | -2.927 | LogD | 0.172 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.012 |
| HIA | 0.664 | F20 % | 0.071 |
| F30 % | 0.0 | Caco-2 | -4.659 |
| MDCK | -5.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.441 | PPB | 77.359 |
| VD | 0.246 | Fu | 0.734 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.345 | CYP2B6 substrate | 0.425 |
| CYP2C19 inhibitor | 0.007 | CYP2C19 substrate | 0.379 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.29 | CYP2E1 substrate | 0.209 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.11 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.811 | CL | 9.101 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.165 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.123 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 2.502 |
| LC50FM | 3.454 | LC50DM | 2.676 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.948 |
| NR-AhR | 0.013 | NR-Aromatase | 0.882 |
| NR-ER | 0.524 | NR-ER-LBD | 0.711 |
| NR-PPAR-gamma | 0.973 | SR-ARE | 0.734 |
| SR-ATAD5 | 0.95 | SR-HSE | 0.966 |
| SR-MMP | 0.013 | SR-p53 | 0.991 |
Similar covalent drugs
No similar covalent drugs found for this compound.