Compound information
- Natural Products
- ZC14699
- Molecular Formula
- C7H7BClNO3
- Molecular Weight
- 199.020751164 g/mol
- Structure
-
- IUPAC Name
- (4-carbamoyl-3-chloro-phenyl)boronic acid
- InChI
- InChI=1S/C7H7BClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
- InChI Key
- ZARZNNIZDSRQFA-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccc(B(O)O)cc1Cl
- Source
- ZINC000169745454
Warheads
- Boronic Acid
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 83.55 Å2 | LogP | -0.029 |
| LogS | -1.771 | LogD | 0.707 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.034 |
| HIA | 0.623 | F20 % | 0.73 |
| F30 % | 0.0 | Caco-2 | -4.628 |
| MDCK | -5.301 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 84.402 |
| VD | 1.237 | Fu | 0.657 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.57 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.008 | CYP2C19 substrate | 0.585 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.431 | CYP2E1 substrate | 0.395 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.207 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.293 | CL | 8.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.037 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.935 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 1.159 |
| LC50FM | 3.282 | LC50DM | 0.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.944 |
| NR-AhR | 0.272 | NR-Aromatase | 0.925 |
| NR-ER | 0.493 | NR-ER-LBD | 0.685 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.952 | SR-HSE | 0.987 |
| SR-MMP | 0.012 | SR-p53 | 0.994 |
Similar covalent drugs
No similar covalent drugs found for this compound.