Compound information
- Natural Products
- ZC454704
- Molecular Formula
- C14H18FN3O
- Molecular Weight
- 263.143390416 g/mol
- Structure
-
- IUPAC Name
- N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H18FN3O/c1-3-14(19)16-11-4-5-13(12(15)10-11)18-8-6-17(2)7-9-18/h3-5,10H,1,6-9H2,2H3,(H,16,19)
- InChI Key
- UXRJTNWWBDDYHA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(C)CC2)c(F)c1
- Source
- ZINC001772718336
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.075 |
| LogS | -2.562 | LogD | 2.49 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.949 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.911 | Caco-2 | -4.684 |
| MDCK | -4.879 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.922 | PPB | 65.462 |
| VD | 1.762 | Fu | 0.357 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.231 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.148 | CL | 9.461 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.613 |
| FDAMDD | 0.467 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.231 | Eye Corrosion | 0.66 |
| Eye Irritation | 0.533 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.319 | IGC50 | 2.729 |
| LC50FM | 3.817 | LC50DM | -0.903 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.368 | NR-Aromatase | 0.027 |
| NR-ER | 0.29 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.372 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.119 |
| SR-MMP | 0.018 | SR-p53 | 0.232 |
Similar covalent drugs
No similar covalent drugs found for this compound.