Compound information
- Natural Products
- ZC818319
- Molecular Formula
- C15H16FNO3
- Molecular Weight
- 277.111421592 g/mol
- Structure
-
- IUPAC Name
- 1-[(E)-3-(3-fluoro-4-methoxy-phenyl)prop-2-enoyl]piperidin-4-one
- InChI
- InChI=1S/C15H16FNO3/c1-20-14-4-2-11(10-13(14)16)3-5-15(19)17-8-6-12(18)7-9-17/h2-5,10H,6-9H2,1H3/b5-3+
- InChI Key
- VOWKHGKCEONDRX-HWKANZROSA-N
- SMILES
- COc1ccc(/C=C/C(=O)N2CCC(=O)CC2)cc1F
- Source
- ZINC000008327018
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.612 |
| LogS | -2.309 | LogD | 2.081 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.014 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.861 | Caco-2 | -4.828 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.59 | PPB | 62.456 |
| VD | 0.588 | Fu | 0.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.329 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.651 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.633 | CYP2D6 inhibitor | 0.349 |
| CYP2D6 substrate | 0.766 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.79 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 8.774 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.338 |
| FDAMDD | 0.684 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.485 | Respiratory Toxicity | 0.118 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.375 | IGC50 | 2.845 |
| LC50FM | 1.987 | LC50DM | 2.51 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.255 | NR-AR-LBD | 0.492 |
| NR-AhR | 0.031 | NR-Aromatase | 0.038 |
| NR-ER | 0.7 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.702 | SR-ARE | 0.185 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.105 |
| SR-MMP | 0.008 | SR-p53 | 0.448 |
Similar covalent drugs
No similar covalent drugs found for this compound.