Compound information
- Natural Products
- ZC167604
- Molecular Formula
- C10H8O
- Molecular Weight
- 144.057514876 g/mol
- Structure
-
- IUPAC Name
- 4-phenylbut-3-yn-2-one
- InChI
- InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
- InChI Key
- UPEUQDJSUFHFQP-UHFFFAOYSA-N
- SMILES
- CC(=O)C#Cc1ccccc1
- Source
- ZINC000001995142
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.305 |
| LogS | -1.611 | LogD | 2.446 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.899 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.93 | Caco-2 | -4.473 |
| MDCK | -4.55 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 72.954 |
| VD | 1.069 | Fu | 0.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.557 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.311 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.531 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.228 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.11 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.79 | CL | 9.459 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.061 | Rat Oral Acute Toxicity | 0.712 |
| FDAMDD | 0.585 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.813 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.927 | IGC50 | 4.999 |
| LC50FM | 4.376 | LC50DM | 5.866 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.006 | NR-Aromatase | 0.044 |
| NR-ER | 0.235 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.638 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.071 |
| SR-MMP | 0.004 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.