Compound information
- Natural Products
- ZC390677
- Molecular Formula
- C7H5BrO2
- Molecular Weight
- 199.9472915 g/mol
- Structure
-
- IUPAC Name
- 4-bromo-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5BrO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
- InChI Key
- USCBCBWUZOPHNV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Br)c(O)c1
- Source
- ZINC000034361124
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 | 1.983 |
| LogS | -2.383 | LogD | 1.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.72 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.505 | PPB | 85.807 |
| VD | 0.87 | Fu | 0.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.236 | CYP2C19 substrate | 0.477 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 0.143 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.307 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.051 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.925 | CL | 11.992 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.28 | Skin Sensitization | 0.884 |
| Carcinogenicity | 0.231 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.807 |
| LC50FM | 4.266 | LC50DM | 5.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.01 | NR-Aromatase | 0.057 |
| NR-ER | 0.457 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.619 | SR-ARE | 0.171 |
| SR-ATAD5 | 0.633 | SR-HSE | 0.258 |
| SR-MMP | 0.673 | SR-p53 | 0.404 |
Similar covalent drugs
No similar covalent drugs found for this compound.