Compound information
- Natural Products
- ZC183186
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.0579088 g/mol
- Structure
-
- IUPAC Name
- (5-formyl-2-methoxy-phenyl) acetate
- InChI
- InChI=1S/C10H10O4/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2/h3-6H,1-2H3
- InChI Key
- ZVPGTXJXZIXWGR-UHFFFAOYSA-N
- SMILES
- COc1ccc(C=O)cc1OC(C)=O
- Source
- ZINC000003136355
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 | 1.106 |
| LogS | -1.952 | LogD | 1.081 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.826 |
| F30 % | 0.806 | Caco-2 | -4.417 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 57.341 |
| VD | 0.683 | Fu | 0.281 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.59 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.093 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.42 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.071 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 7.933 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.072 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.15 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.475 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.531 | IGC50 | 3.001 |
| LC50FM | 4.258 | LC50DM | 3.415 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.004 | NR-Aromatase | 0.035 |
| NR-ER | 0.186 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.212 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.057 |
| SR-MMP | 0.076 | SR-p53 | 0.129 |
Similar covalent drugs
No similar covalent drugs found for this compound.