Compound information
- Natural Products
- ZC454425
- Molecular Formula
- C15H19FN2O3
- Molecular Weight
- 294.137970688 g/mol
- Structure
-
- IUPAC Name
- N-[5-fluoro-2-(2-morpholinoethoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H19FN2O3/c1-2-15(19)17-13-11-12(16)3-4-14(13)21-10-7-18-5-8-20-9-6-18/h2-4,11H,1,5-10H2,(H,17,19)
- InChI Key
- XWEXFMPYKDMSQM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(F)ccc1OCCN1CCOCC1
- Source
- ZINC001775997995
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.8 Å2 | LogP | 1.834 |
| LogS | -2.092 | LogD | 2.167 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.99 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.847 | Caco-2 | -4.551 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.907 | PPB | 73.431 |
| VD | 1.513 | Fu | 0.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.139 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.134 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.521 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.086 | CL | 8.355 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.494 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.428 |
| FDAMDD | 0.107 | Skin Sensitization | 0.729 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.226 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.014 | IGC50 | 2.231 |
| LC50FM | 3.824 | LC50DM | 3.257 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.444 | NR-Aromatase | 0.037 |
| NR-ER | 0.312 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.271 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.191 |
| SR-MMP | 0.015 | SR-p53 | 0.289 |
Similar covalent drugs
No similar covalent drugs found for this compound.