Compound information
- Natural Products
- ZC771367
- Molecular Formula
- C7H5IO
- Molecular Weight
- 231.93851278 g/mol
- Structure
-
- IUPAC Name
- 3-iodobenzaldehyde
- InChI
- InChI=1S/C7H5IO/c8-7-3-1-2-6(4-7)5-9/h1-5H
- InChI Key
- RZODAQZAFOBFLS-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(I)c1
- Source
- ZINC000000078154
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 | 2.873 |
| LogS | -3.283 | LogD | 2.582 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.457 |
| MDCK | -4.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 86.966 |
| VD | 0.656 | Fu | 0.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.888 | CYP2B6 substrate | 0.804 |
| CYP2C19 inhibitor | 0.278 | CYP2C19 substrate | 0.789 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.073 | CYP2D6 inhibitor | 0.291 |
| CYP2D6 substrate | 0.87 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.15 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.628 | CL | 7.855 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.131 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.303 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.617 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.163 | IGC50 | 3.544 |
| LC50FM | 4.529 | LC50DM | 5.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.081 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.006 | NR-Aromatase | 0.043 |
| NR-ER | 0.287 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.334 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.057 |
| SR-MMP | 0.008 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.