Compound information
- Natural Products
- ZC188988
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-(methoxymethyl)benzaldehyde
- InChI
- InChI=1S/C9H10O2/c1-11-7-9-4-2-3-8(5-9)6-10/h2-6H,7H2,1H3
- InChI Key
- BQWQTLKHBHLJAQ-UHFFFAOYSA-N
- SMILES
- COCc1cccc(C=O)c1
- Source
- ZINC000039189992
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.234 |
| LogS | -1.915 | LogD | 1.422 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.437 |
| MDCK | -4.553 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 46.548 |
| VD | 1.551 | Fu | 0.244 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.508 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.901 | CYP2B6 substrate | 0.84 |
| CYP2C19 inhibitor | 0.459 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.189 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.114 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.496 | CL | 9.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.138 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.99 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.256 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.408 | IGC50 | 2.967 |
| LC50FM | 3.943 | LC50DM | 3.171 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.071 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.004 | NR-Aromatase | 0.038 |
| NR-ER | 0.196 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.185 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.056 |
| SR-MMP | 0.008 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.