Compound information
- Natural Products
- ZC56925
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.047344116 g/mol
- Structure
-
- IUPAC Name
- methyl 2-oxo-4-phenyl-but-3-ynoate
- InChI
- InChI=1S/C11H8O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6H,1H3
- InChI Key
- CNWKUCODHXBNNS-UHFFFAOYSA-N
- SMILES
- COC(=O)C(=O)C#Cc1ccccc1
- Source
- ZINC000038325113
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.415 |
| LogS | -2.561 | LogD | 2.609 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.763 | Pgp substrate | 0.0 |
| HIA | 0.961 | F20 % | 0.057 |
| F30 % | 0.125 | Caco-2 | -4.672 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.188 | PPB | 83.619 |
| VD | 1.604 | Fu | 1.202 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.436 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.601 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.526 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.151 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.127 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.93 | CL | 8.866 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.816 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.479 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.968 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.14 | IGC50 | 4.976 |
| LC50FM | 4.549 | LC50DM | 5.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.006 | NR-Aromatase | 0.05 |
| NR-ER | 0.272 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.552 | SR-HSE | 0.091 |
| SR-MMP | 0.009 | SR-p53 | 0.412 |
Similar covalent drugs
No similar covalent drugs found for this compound.