Compound information
- Natural Products
- ZC398603
- Molecular Formula
- C7H5IO2
- Molecular Weight
- 247.9334274 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-iodo-benzaldehyde
- InChI
- InChI=1S/C7H5IO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
- InChI Key
- IHLOHISMHMTTAA-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(I)c(O)c1
- Source
- ZINC000000157906
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 | 2.506 |
| LogS | -2.909 | LogD | 1.758 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.964 | Caco-2 | -4.623 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 88.697 |
| VD | 0.946 | Fu | 0.621 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.851 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.105 | CYP2C19 substrate | 0.491 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.266 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.933 | CL | 10.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.118 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.25 | Skin Sensitization | 0.838 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.619 | IGC50 | 3.871 |
| LC50FM | 4.391 | LC50DM | 5.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.015 | NR-Aromatase | 0.059 |
| NR-ER | 0.513 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.774 | SR-ARE | 0.612 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.134 |
| SR-MMP | 0.412 | SR-p53 | 0.657 |
Similar covalent drugs
No similar covalent drugs found for this compound.