Compound information
- Natural Products
- ZC393545
- Molecular Formula
- C7H5BrO2
- Molecular Weight
- 199.9472915 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5BrO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
- InChI Key
- OHXPHMPERMIICA-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(O)c1Br
- Source
- ZINC000002575255
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 | 1.684 |
| LogS | -1.632 | LogD | 1.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.002 |
| HIA | 0.95 | F20 % | 0.995 |
| F30 % | 0.968 | Caco-2 | -4.697 |
| MDCK | -4.547 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.755 | PPB | 87.63 |
| VD | 0.916 | Fu | 0.565 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.949 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.496 | CYP2C19 substrate | 0.49 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.379 |
| CYP2C9 substrate | 0.137 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.162 | CYP2E1 substrate | 0.921 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.937 | CL | 10.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.132 | Skin Sensitization | 0.807 |
| Carcinogenicity | 0.27 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.55 | IGC50 | 3.624 |
| LC50FM | 4.246 | LC50DM | 5.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.366 |
| NR-AhR | 0.037 | NR-Aromatase | 0.08 |
| NR-ER | 0.454 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.184 |
| SR-ATAD5 | 0.68 | SR-HSE | 0.586 |
| SR-MMP | 0.713 | SR-p53 | 0.698 |
Similar covalent drugs
No similar covalent drugs found for this compound.