Compound information
- Natural Products
- ZC842795
- Molecular Formula
- C13H14O5
- Molecular Weight
- 250.084123548 g/mol
- Structure
-
- IUPAC Name
- (4-formyl-2-propanoyloxy-phenyl) propanoate
- InChI
- InChI=1S/C13H14O5/c1-3-12(15)17-10-6-5-9(8-14)7-11(10)18-13(16)4-2/h5-8H,3-4H2,1-2H3
- InChI Key
- MWUAOOMBXJLJJS-UHFFFAOYSA-N
- SMILES
- CCC(=O)Oc1ccc(C=O)cc1OC(=O)CC
- Source
- ZINC000002873266
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 2.258 |
| LogS | -3.086 | LogD | 2.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.034 |
| HIA | 0.958 | F20 % | 0.971 |
| F30 % | 0.883 | Caco-2 | -4.639 |
| MDCK | -4.782 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 53.597 |
| VD | 0.816 | Fu | 0.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.243 |
| CYP2A6 substrate | 0.349 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.306 | CYP2C19 substrate | 0.472 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.519 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.137 | CYP2E1 substrate | 0.135 |
| CYP3A4 inhibitor | 0.146 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.959 | CL | 9.485 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.212 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.172 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.469 | Eye Corrosion | 0.257 |
| Eye Irritation | 0.814 | Respiratory Toxicity | 0.433 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.712 | IGC50 | 3.55 |
| LC50FM | 4.533 | LC50DM | 4.178 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.006 | NR-Aromatase | 0.032 |
| NR-ER | 0.261 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.484 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.061 |
| SR-MMP | 0.524 | SR-p53 | 0.315 |
Similar covalent drugs
No similar covalent drugs found for this compound.