Compound information
- Natural Products
- ZC2172508
- Molecular Formula
- C15H11BrO4
- Molecular Weight
- 333.984070932 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-benzaldehyde
- InChI
- InChI=1S/C15H11BrO4/c16-12-5-10(7-17)1-3-13(12)18-8-11-2-4-14-15(6-11)20-9-19-14/h1-7H,8-9H2
- InChI Key
- NQPJYJRLYJNWNF-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCc2ccc3c(c2)OCO3)c(Br)c1
- Source
- ZINC000020131669
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 3.52 |
| LogS | -4.818 | LogD | 3.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.991 |
| F30 % | 0.955 | Caco-2 | -4.603 |
| MDCK | -4.81 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.358 | PPB | 97.537 |
| VD | 1.512 | Fu | 1.394 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.818 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.884 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.959 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.921 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 14.599 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.57 | Skin Sensitization | 0.157 |
| Carcinogenicity | 0.766 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.81 | Respiratory Toxicity | 0.839 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.399 | IGC50 | 4.388 |
| LC50FM | 5.069 | LC50DM | 6.871 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.511 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.847 | NR-Aromatase | 0.239 |
| NR-ER | 0.547 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.63 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.548 |
| SR-MMP | 0.812 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.