Compound information
- Natural Products
- ZC184975
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-methoxy-benzaldehyde
- InChI
- InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
- InChI Key
- MWOOGOJBHIARFG-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)ccc1O
- Source
- ZINC000002567933
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 0.972 |
| LogS | -1.791 | LogD | 1.049 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.959 | Caco-2 | -4.566 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 76.881 |
| VD | 1.05 | Fu | 0.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.369 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.575 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 0.086 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.399 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.948 | CL | 13.166 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.126 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.099 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.73 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 3.017 |
| LC50FM | 3.988 | LC50DM | 3.904 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.007 | NR-Aromatase | 0.047 |
| NR-ER | 0.496 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.476 | SR-ARE | 0.125 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.099 |
| SR-MMP | 0.11 | SR-p53 | 0.176 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.