Compound information
- Natural Products
- ZC173367
- Molecular Formula
- C11H10O2
- Molecular Weight
- 174.06807956 g/mol
- Structure
-
- IUPAC Name
- 1-methoxy-4-phenyl-but-3-yn-2-one
- InChI
- InChI=1S/C11H10O2/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3
- InChI Key
- BKENETQEXJMRKX-UHFFFAOYSA-N
- SMILES
- COCC(=O)C#Cc1ccccc1
- Source
- ZINC000238397670
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.937 |
| LogS | -1.599 | LogD | 2.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.874 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.965 | Caco-2 | -4.422 |
| MDCK | -4.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 51.932 |
| VD | 1.218 | Fu | 0.798 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.578 |
| CYP2A6 substrate | 0.839 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.258 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.503 | CYP2E1 substrate | 0.902 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.164 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.79 | CL | 10.639 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.756 | Rat Oral Acute Toxicity | 0.528 |
| FDAMDD | 0.273 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.864 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.669 | IGC50 | 4.624 |
| LC50FM | 4.331 | LC50DM | 5.075 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.224 | NR-AR-LBD | 0.173 |
| NR-AhR | 0.005 | NR-Aromatase | 0.043 |
| NR-ER | 0.227 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.669 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.073 |
| SR-MMP | 0.005 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.