Compound information
- Natural Products
- ZC403139
- Molecular Formula
- C11H12O5
- Molecular Weight
- 224.068473484 g/mol
- Structure
-
- IUPAC Name
- methyl 2-(4-formyl-2-methoxy-phenoxy)acetate
- InChI
- InChI=1S/C11H12O5/c1-14-10-5-8(6-12)3-4-9(10)16-7-11(13)15-2/h3-6H,7H2,1-2H3
- InChI Key
- XBLWXYZXSFHFGR-UHFFFAOYSA-N
- SMILES
- COC(=O)COc1ccc(C=O)cc1OC
- Source
- ZINC000000453601
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.83 Å2 | LogP | 1.05 |
| LogS | -2.053 | LogD | 1.013 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.45 |
| F30 % | 0.499 | Caco-2 | -4.402 |
| MDCK | -4.586 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 69.577 |
| VD | 0.465 | Fu | 0.47 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.366 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.698 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.092 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.546 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.101 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.937 | CL | 8.663 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.515 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.099 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.207 | Eye Corrosion | 0.08 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.372 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.431 | IGC50 | 3.06 |
| LC50FM | 3.873 | LC50DM | 3.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.003 | NR-Aromatase | 0.036 |
| NR-ER | 0.138 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.156 | SR-ARE | 0.029 |
| SR-ATAD5 | 0.616 | SR-HSE | 0.061 |
| SR-MMP | 0.017 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.