Compound information
- Natural Products
- ZC1142354
- Molecular Formula
- C17H23BO4
- Molecular Weight
- 302.168939616 g/mol
- Structure
-
- IUPAC Name
- ethyl (E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
- InChI
- InChI=1S/C17H23BO4/c1-6-20-15(19)11-10-13-8-7-9-14(12-13)18-21-16(2,3)17(4,5)22-18/h7-12H,6H2,1-5H3/b11-10+
- InChI Key
- OMIOIMLBPXXMNT-ZHACJKMWSA-N
- SMILES
- CCOC(=O)/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
- Source
- ZINC000210406019
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 4.323 |
| LogS | -5.064 | LogD | 3.673 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.018 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.763 | Caco-2 | -4.781 |
| MDCK | -4.399 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 95.326 |
| VD | 2.387 | Fu | 1.071 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.075 | CYP1A2 substrate | 0.518 |
| CYP2A6 substrate | 0.865 | CYP2B6 substrate | 0.828 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.237 |
| CYP2C9 substrate | 0.299 | CYP2D6 inhibitor | 0.829 |
| CYP2D6 substrate | 0.488 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 10.608 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.063 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.109 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.824 | Respiratory Toxicity | 0.19 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.219 | IGC50 | 4.474 |
| LC50FM | 5.122 | LC50DM | 5.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.002 | NR-Aromatase | 0.492 |
| NR-ER | 0.844 | NR-ER-LBD | 0.68 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.305 |
| SR-ATAD5 | 0.581 | SR-HSE | 0.206 |
| SR-MMP | 0.844 | SR-p53 | 0.676 |
Similar covalent drugs
No similar covalent drugs found for this compound.