Compound information
- Natural Products
- ZC1725984
- Molecular Formula
- C13H9ClFN3O2
- Molecular Weight
- 293.036732428 g/mol
- Structure
-
- IUPAC Name
- N-[3-(2-chloro-5-fluoro-pyrimidin-4-yl)oxyphenyl]prop-2-enamide
- InChI
- InChI=1S/C13H9ClFN3O2/c1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(15)7-16-13(14)18-12/h2-7H,1H2,(H,17,19)
- InChI Key
- SJMNCLQUTHXLAZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2F)c1
- Source
- ZINC000575442746
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 3.007 |
| LogS | -3.581 | LogD | 3.207 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.022 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.944 | Caco-2 | -4.874 |
| MDCK | -4.691 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 90.719 |
| VD | 1.065 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.796 |
| CYP2C9 substrate | 0.319 | CYP2D6 inhibitor | 0.295 |
| CYP2D6 substrate | 0.547 | CYP2E1 substrate | 0.625 |
| CYP3A4 inhibitor | 0.152 | CYP3A4 substrate | 0.949 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.516 | CL | 10.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.485 |
| FDAMDD | 0.516 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.118 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.897 | IGC50 | 3.827 |
| LC50FM | 5.592 | LC50DM | 6.085 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.571 | NR-Aromatase | 0.043 |
| NR-ER | 0.447 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.856 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.086 |
| SR-MMP | 0.042 | SR-p53 | 0.762 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.