Compound information
- Natural Products
- ZC770862
- Molecular Formula
- C7H5IO
- Molecular Weight
- 231.93851278 g/mol
- Structure
-
- IUPAC Name
- 2-iodobenzaldehyde
- InChI
- InChI=1S/C7H5IO/c8-7-4-2-1-3-6(7)5-9/h1-5H
- InChI Key
- WWKKTHALZAYYAI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1I
- Source
- ZINC000002168366
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 | 2.399 |
| LogS | -2.815 | LogD | 2.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.434 |
| MDCK | -4.417 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.897 | PPB | 88.462 |
| VD | 1.227 | Fu | 0.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.576 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.101 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.455 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.403 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.722 | CL | 7.183 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.138 | Hepatotoxicity | 0.349 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.109 | Skin Sensitization | 0.768 |
| Carcinogenicity | 0.321 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.292 | IGC50 | 3.591 |
| LC50FM | 4.498 | LC50DM | 5.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.007 | NR-Aromatase | 0.044 |
| NR-ER | 0.374 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.655 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.542 | SR-HSE | 0.075 |
| SR-MMP | 0.025 | SR-p53 | 0.497 |
Similar covalent drugs
No similar covalent drugs found for this compound.