Compound information
- Natural Products
- ZC195216
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-(methoxymethyl)benzaldehyde
- InChI
- InChI=1S/C9H10O3/c1-12-6-8-4-7(5-10)2-3-9(8)11/h2-5,11H,6H2,1H3
- InChI Key
- YYDDIBSJFPGXFY-UHFFFAOYSA-N
- SMILES
- COCc1cc(C=O)ccc1O
- Source
- ZINC000075547061
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 | 0.705 |
| LogS | -1.425 | LogD | 1.07 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.606 |
| MDCK | -4.929 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.636 | PPB | 63.377 |
| VD | 1.457 | Fu | 0.169 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.137 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.611 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.159 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 13.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.559 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.082 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.682 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.759 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.688 | IGC50 | 3.001 |
| LC50FM | 4.004 | LC50DM | 3.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.013 | NR-Aromatase | 0.047 |
| NR-ER | 0.567 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.548 | SR-ARE | 0.089 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.177 |
| SR-MMP | 0.499 | SR-p53 | 0.325 |
Similar covalent drugs
No similar covalent drugs found for this compound.