Compound information
- Natural Products
- ZC400805
- Molecular Formula
- C7H5BrO2
- Molecular Weight
- 199.9472915 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
- InChI Key
- UOTMHAOCAJROQF-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(Br)c1
- Source
- ZINC000001410691
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.764 |
| LogS | -2.208 | LogD | 1.66 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -4.971 |
| MDCK | -4.843 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 87.149 |
| VD | 1.061 | Fu | 0.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.859 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.251 | CYP2C19 substrate | 0.527 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.237 |
| CYP2C9 substrate | 0.159 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.361 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.063 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 11.522 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.162 | Skin Sensitization | 0.597 |
| Carcinogenicity | 0.627 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.917 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.44 | IGC50 | 3.861 |
| LC50FM | 4.471 | LC50DM | 5.146 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.011 | NR-Aromatase | 0.061 |
| NR-ER | 0.519 | NR-ER-LBD | 0.561 |
| NR-PPAR-gamma | 0.673 | SR-ARE | 0.13 |
| SR-ATAD5 | 0.657 | SR-HSE | 0.406 |
| SR-MMP | 0.684 | SR-p53 | 0.483 |
Similar covalent drugs
No similar covalent drugs found for this compound.