Compound information
- Natural Products
- ZC17505
- Molecular Formula
- C9H9BO4
- Molecular Weight
- 192.059389168 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-UTCJRWHESA-N
- SMILES
- O=C(O)/C=C\c1ccc(B(O)O)cc1
- Source
- ZINC000195812937
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 | 0.355 |
| LogS | -2.451 | LogD | -0.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.009 |
| HIA | 0.785 | F20 % | 0.248 |
| F30 % | 0.0 | Caco-2 | -4.981 |
| MDCK | -5.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 76.336 |
| VD | 0.409 | Fu | 0.231 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.337 | CYP2B6 substrate | 0.412 |
| CYP2C19 inhibitor | 0.009 | CYP2C19 substrate | 0.412 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.941 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.192 | CYP2E1 substrate | 0.212 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.066 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.844 | CL | 9.727 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.076 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.689 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.498 | IGC50 | 1.927 |
| LC50FM | 3.326 | LC50DM | 2.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.787 |
| NR-AhR | 0.007 | NR-Aromatase | 0.05 |
| NR-ER | 0.163 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.755 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.875 | SR-HSE | 0.341 |
| SR-MMP | 0.015 | SR-p53 | 0.984 |
Similar covalent drugs
No similar covalent drugs found for this compound.