Compound information
- Natural Products
- ZC180392
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.0579088 g/mol
- Structure
-
- IUPAC Name
- (4-formyl-2-methoxy-phenyl) acetate
- InChI
- InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
- InChI Key
- PZSJOBKRSVRODF-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)ccc1OC(C)=O
- Source
- ZINC000000166877
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 1.09 |
| LogS | -1.994 | LogD | 1.067 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.012 |
| HIA | 0.962 | F20 % | 0.927 |
| F30 % | 0.937 | Caco-2 | -4.416 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 56.746 |
| VD | 0.688 | Fu | 0.263 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.057 | CYP2C19 substrate | 0.595 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.096 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.49 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 8.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.083 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.134 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.522 | Eye Corrosion | 0.981 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 3.028 |
| LC50FM | 4.219 | LC50DM | 3.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.004 | NR-Aromatase | 0.035 |
| NR-ER | 0.182 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.031 |
| SR-ATAD5 | 0.503 | SR-HSE | 0.055 |
| SR-MMP | 0.069 | SR-p53 | 0.139 |
Similar covalent drugs
No similar covalent drugs found for this compound.