Compound information
- Natural Products
- ZC191822
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 4-ethoxy-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C9H10O3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-6,11H,2H2,1H3
- InChI Key
- BCLVKHGKEGFPJV-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(C=O)cc1O
- Source
- ZINC000000332563
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.462 |
| LogS | -2.234 | LogD | 1.734 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.979 |
| F30 % | 0.922 | Caco-2 | -4.554 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.431 | PPB | 60.314 |
| VD | 1.149 | Fu | 0.738 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.547 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.134 | CYP2C19 substrate | 0.556 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.246 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.311 | CYP2E1 substrate | 0.942 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.791 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 14.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.132 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.087 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.599 | Eye Corrosion | 0.187 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.815 | IGC50 | 3.096 |
| LC50FM | 4.114 | LC50DM | 3.935 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.021 | NR-Aromatase | 0.045 |
| NR-ER | 0.558 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.158 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.142 |
| SR-MMP | 0.356 | SR-p53 | 0.223 |
Similar covalent drugs
No similar covalent drugs found for this compound.