Compound information
- Natural Products
- ZC14863
- Molecular Formula
- C9H9BO4
- Molecular Weight
- 192.059389168 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-PLNGDYQASA-N
- SMILES
- O=C(O)/C=C\c1cccc(B(O)O)c1
- Source
- ZINC000195813977
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 | 0.488 |
LogS | -2.168 | LogD | -0.148 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.016 | Pgp substrate | 0.009 |
HIA | 0.461 | F20 % | 0.023 |
F30 % | 0.0 | Caco-2 | -5.345 |
MDCK | -5.697 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.948 | PPB | 82.365 |
VD | 0.471 | Fu | 0.216 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.564 |
CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.63 |
CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.463 |
CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.005 |
CYP2C9 substrate | 0.893 | CYP2D6 inhibitor | 0.027 |
CYP2D6 substrate | 0.311 | CYP2E1 substrate | 0.275 |
CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.022 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.878 | CL | 9.564 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.003 |
FDAMDD | 0.093 | Skin Sensitization | 0.0 |
Carcinogenicity | 0.003 | Eye Corrosion | 0.578 |
Eye Irritation | 0.929 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.493 | IGC50 | 1.757 |
LC50FM | 3.374 | LC50DM | 2.247 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.229 | NR-AR-LBD | 0.752 |
NR-AhR | 0.008 | NR-Aromatase | 0.038 |
NR-ER | 0.155 | NR-ER-LBD | 0.387 |
NR-PPAR-gamma | 0.749 | SR-ARE | 0.907 |
SR-ATAD5 | 0.867 | SR-HSE | 0.318 |
SR-MMP | 0.015 | SR-p53 | 0.981 |
Similar covalent drugs
No similar covalent drugs found for this compound.