Compound information
- Natural Products
- NACP151180
- Molecular Formula
- C11H10O5
- Molecular Weight
- 222.05282342 g/mol
- Structure
-
- IUPAC Name
- (2-acetoxy-4-formyl-phenyl) acetate
- InChI
- InChI=1S/C11H10O5/c1-7(13)15-10-4-3-9(6-12)5-11(10)16-8(2)14/h3-6H,1-2H3
- InChI Key
- WYHMNJKAVNPOOR-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(OC(=O)C)C(OC(=O)C)=C1
- CAS
- 67727-64-4
- SuperClass
- Benzenoids
- Class
- Phenol esters
- SubClass
- NaN
- Source
- CNP0310327
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 1.075 |
| LogS | -2.162 | LogD | 0.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.138 |
| HIA | 0.959 | F20 % | 0.034 |
| F30 % | 0.428 | Caco-2 | -4.458 |
| MDCK | -5.024 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 41.06 |
| VD | 0.79 | Fu | 0.224 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.461 |
| CYP2A6 substrate | 0.62 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.108 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.375 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.054 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 5.945 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.046 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.318 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.618 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.771 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.746 | IGC50 | 3.394 |
| LC50FM | 4.618 | LC50DM | 4.185 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.004 | NR-Aromatase | 0.028 |
| NR-ER | 0.206 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.47 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.069 |
| SR-MMP | 0.374 | SR-p53 | 0.535 |
Similar covalent drugs
No similar covalent drugs found for this compound.