Compound information
- Natural Products
- ZC394681
- Molecular Formula
- C7H5IO2
- Molecular Weight
- 247.9334274 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-iodo-benzaldehyde
- InChI
- InChI=1S/C7H5IO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
- InChI Key
- KNQVIRRXVOTGGT-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(I)c1
- Source
- ZINC000000586305
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.363 |
| LogS | -2.731 | LogD | 1.773 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.628 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 88.846 |
| VD | 1.061 | Fu | 0.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.427 | CYP1A2 substrate | 0.653 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.563 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.1 |
| CYP2C9 substrate | 0.088 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.334 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.074 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.934 | CL | 10.23 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.154 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.127 | Skin Sensitization | 0.45 |
| Carcinogenicity | 0.351 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.576 | IGC50 | 3.894 |
| LC50FM | 4.56 | LC50DM | 5.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.015 | NR-Aromatase | 0.061 |
| NR-ER | 0.557 | NR-ER-LBD | 0.6 |
| NR-PPAR-gamma | 0.767 | SR-ARE | 0.536 |
| SR-ATAD5 | 0.625 | SR-HSE | 0.148 |
| SR-MMP | 0.424 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.