Compound information
- Natural Products
- ZC728146
- Molecular Formula
- C7H5BrO
- Molecular Weight
- 183.95237688 g/mol
- Structure
-
- IUPAC Name
- 3-bromobenzaldehyde
- InChI
- InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H
- InChI Key
- SUISZCALMBHJQX-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(Br)c1
- Source
- ZINC000002504374
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.508 |
| LogS | -2.469 | LogD | 2.465 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.969 |
| F30 % | 0.975 | Caco-2 | -4.559 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 85.865 |
| VD | 0.767 | Fu | 0.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.894 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.805 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 0.096 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.997 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.139 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.634 | CL | 8.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.237 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.684 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.748 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.209 | IGC50 | 3.488 |
| LC50FM | 4.441 | LC50DM | 4.987 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.07 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.222 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.062 |
| SR-MMP | 0.01 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.