Compound information
- Natural Products
- ZC293209
- Molecular Formula
- C12H10O3
- Molecular Weight
- 202.06299418 g/mol
- Structure
-
- IUPAC Name
- (2-oxo-4-phenyl-but-3-ynyl) acetate
- InChI
- InChI=1S/C12H10O3/c1-10(13)15-9-12(14)8-7-11-5-3-2-4-6-11/h2-6H,9H2,1H3
- InChI Key
- NJFQOBYBHCOKJY-UHFFFAOYSA-N
- SMILES
- CC(=O)OCC(=O)C#Cc1ccccc1
- Source
- ZINC000389334130
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.022 |
| LogS | -2.083 | LogD | 1.925 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.848 |
| F30 % | 0.75 | Caco-2 | -4.44 |
| MDCK | -4.534 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 65.395 |
| VD | 0.675 | Fu | 0.697 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.48 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.591 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.265 | CYP2E1 substrate | 0.184 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.131 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 8.929 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.918 | Rat Oral Acute Toxicity | 0.949 |
| FDAMDD | 0.426 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.866 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.602 | IGC50 | 5.134 |
| LC50FM | 4.787 | LC50DM | 5.768 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.004 | NR-Aromatase | 0.032 |
| NR-ER | 0.172 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.705 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.1 |
| SR-MMP | 0.004 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.