Compound information
- Natural Products
- ZC1627140
- Molecular Formula
- C15H9FO
- Molecular Weight
- 224.063743128 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)-3-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C15H9FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H
- InChI Key
- KGXLYUSMGFJWNJ-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccccc1)c1ccc(F)cc1
- Source
- ZINC000039419673
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.168 |
| LogS | -4.397 | LogD | 3.743 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.426 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.955 | Caco-2 | -4.694 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 94.123 |
| VD | 0.976 | Fu | 1.843 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.946 |
| CYP2C9 substrate | 0.064 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.64 | CYP2E1 substrate | 0.924 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.879 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.587 | CL | 11.119 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.841 | Skin Sensitization | 0.907 |
| Carcinogenicity | 0.697 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.517 | IGC50 | 5.212 |
| LC50FM | 5.152 | LC50DM | 6.165 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.038 | NR-Aromatase | 0.213 |
| NR-ER | 0.778 | NR-ER-LBD | 0.546 |
| NR-PPAR-gamma | 0.515 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.655 | SR-HSE | 0.151 |
| SR-MMP | 0.13 | SR-p53 | 0.359 |
Similar covalent drugs
No similar covalent drugs found for this compound.