Compound information
- Natural Products
- ZC475152
- Molecular Formula
- C15H21N3O
- Molecular Weight
- 259.168462292 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H21N3O/c1-3-15(19)16-13-5-7-14(8-6-13)18-11-9-17(4-2)10-12-18/h3,5-8H,1,4,9-12H2,2H3,(H,16,19)
- InChI Key
- JGGPPJZOYWRAAT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCN(CC)CC2)cc1
- Source
- ZINC001353214099
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.212 |
| LogS | -2.807 | LogD | 2.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.979 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.835 | Caco-2 | -4.691 |
| MDCK | -4.977 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 67.954 |
| VD | 1.59 | Fu | 0.311 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.034 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.738 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.054 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.538 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.685 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.884 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.292 | CL | 10.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.21 | Hepatotoxicity | 0.578 |
| Mutagenicity | 0.159 | Rat Oral Acute Toxicity | 0.787 |
| FDAMDD | 0.406 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.494 |
| Eye Irritation | 0.668 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.036 | IGC50 | 3.382 |
| LC50FM | 3.904 | LC50DM | -1.888 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.423 | NR-AR-LBD | 0.284 |
| NR-AhR | 0.404 | NR-Aromatase | 0.028 |
| NR-ER | 0.334 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.28 |
| SR-MMP | 0.024 | SR-p53 | 0.496 |
Similar covalent drugs
No similar covalent drugs found for this compound.