Compound information
- Natural Products
- ZC266405
- Molecular Formula
- C12H10O3
- Molecular Weight
- 202.06299418 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-oxo-4-phenyl-but-3-ynoate
- InChI
- InChI=1S/C12H10O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
- InChI Key
- XFVPFMQSFVCXOQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(=O)C#Cc1ccccc1
- Source
- ZINC000005324863
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 | 2.789 |
| LogS | -2.879 | LogD | 3.013 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.0 |
| HIA | 0.96 | F20 % | 0.285 |
| F30 % | 0.12 | Caco-2 | -4.618 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 81.393 |
| VD | 1.078 | Fu | 1.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.789 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.505 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.478 | CYP2C9 inhibitor | 0.354 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.046 | CYP2E1 substrate | 0.723 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.616 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.903 | CL | 9.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.372 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.964 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.325 | IGC50 | 5.11 |
| LC50FM | 4.824 | LC50DM | 5.665 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.005 | NR-Aromatase | 0.051 |
| NR-ER | 0.284 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.413 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.503 | SR-HSE | 0.115 |
| SR-MMP | 0.011 | SR-p53 | 0.463 |
Similar covalent drugs
No similar covalent drugs found for this compound.