Compound information
- Natural Products
- ZC15550
- Molecular Formula
- C9H9BO4
- Molecular Weight
- 192.059389168 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(3-boronophenyl)prop-2-enoic acid
- InChI
- InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
- InChI Key
- QCHIEOGZUMAQKI-SNAWJCMRSA-N
- SMILES
- O=C(O)/C=C/c1cccc(B(O)O)c1
- Source
- ZINC000169747023
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 | 1.027 |
| LogS | -2.468 | LogD | 0.16 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.015 |
| HIA | 0.15 | F20 % | 0.004 |
| F30 % | 0.0 | Caco-2 | -4.78 |
| MDCK | -5.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.482 | PPB | 83.571 |
| VD | 0.255 | Fu | 0.721 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.01 | CYP2C19 substrate | 0.432 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.462 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.05 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 9.182 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.208 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.119 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 2.471 |
| LC50FM | 3.54 | LC50DM | 2.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.937 |
| NR-AhR | 0.007 | NR-Aromatase | 0.862 |
| NR-ER | 0.494 | NR-ER-LBD | 0.657 |
| NR-PPAR-gamma | 0.968 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.945 | SR-HSE | 0.963 |
| SR-MMP | 0.013 | SR-p53 | 0.99 |
Similar covalent drugs
No similar covalent drugs found for this compound.