Compound information
- Natural Products
- ZC279881
- Molecular Formula
- C12H12O5
- Molecular Weight
- 236.068473484 g/mol
- Structure
-
- IUPAC Name
- (2-acetoxyphenyl) 3-oxobutanoate
- InChI
- InChI=1S/C12H12O5/c1-8(13)7-12(15)17-11-6-4-3-5-10(11)16-9(2)14/h3-6H,7H2,1-2H3
- InChI Key
- WASLSZWTCCMWBI-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Oc1ccccc1OC(C)=O
- Source
- ZINC000001678605
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 0.901 |
| LogS | -2.033 | LogD | 0.771 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.937 | Pgp substrate | 0.039 |
| HIA | 0.956 | F20 % | 0.89 |
| F30 % | 0.719 | Caco-2 | -4.539 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 54.093 |
| VD | 1.337 | Fu | 0.178 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.916 | CYP1A2 substrate | 0.297 |
| CYP2A6 substrate | 0.304 | CYP2B6 substrate | 0.421 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.635 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.174 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.22 | CYP2E1 substrate | 0.121 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.041 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.939 | CL | 6.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.324 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.593 |
| FDAMDD | 0.207 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.219 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.876 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.514 | IGC50 | 3.291 |
| LC50FM | 4.348 | LC50DM | 3.613 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.324 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.007 | NR-Aromatase | 0.029 |
| NR-ER | 0.217 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.293 | SR-HSE | 0.062 |
| SR-MMP | 0.113 | SR-p53 | 0.025 |