Compound information
- Natural Products
- ZC400065
- Molecular Formula
- C8H5BrO3
- Molecular Weight
- 227.94220612 g/mol
- Structure
-
- IUPAC Name
- 7-bromo-1,3-benzodioxole-5-carbaldehyde
- InChI
- InChI=1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
- InChI Key
- LFWAGNRBILVLBC-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(Br)c2c(c1)OCO2
- Source
- ZINC000003190145
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 2.226 |
| LogS | -2.749 | LogD | 1.608 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.136 | Pgp substrate | 0.0 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.975 | Caco-2 | -4.564 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.81 | PPB | 89.044 |
| VD | 0.961 | Fu | 0.441 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.826 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.224 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.284 |
| CYP2D6 substrate | 0.833 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.491 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.874 | CL | 10.846 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.21 | Skin Sensitization | 0.57 |
| Carcinogenicity | 0.548 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.518 | IGC50 | 3.811 |
| LC50FM | 4.498 | LC50DM | 6.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.289 | NR-Aromatase | 0.072 |
| NR-ER | 0.218 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.246 | SR-ARE | 0.104 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.437 |
| SR-MMP | 0.234 | SR-p53 | 0.521 |
Similar covalent drugs
No similar covalent drugs found for this compound.