Compound information
- Natural Products
- ZC455376
- Molecular Formula
- C16H23N3O
- Molecular Weight
- 273.184112356 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C16H23N3O/c1-3-16(20)17-12-14-4-6-15(7-5-14)13-19-10-8-18(2)9-11-19/h3-7H,1,8-13H2,2H3,(H,17,20)
- InChI Key
- IWNMDXOMKDNCPL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1
- Source
- ZINC001875365988
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.058 |
| LogS | -2.159 | LogD | 1.362 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.99 |
| HIA | 0.956 | F20 % | 0.872 |
| F30 % | 0.04 | Caco-2 | -4.755 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.853 | PPB | 56.301 |
| VD | 2.214 | Fu | 0.082 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.168 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.453 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.772 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 9.697 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.102 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.362 |
| FDAMDD | 0.316 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.426 | Respiratory Toxicity | 0.761 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.337 | IGC50 | 3.096 |
| LC50FM | 3.345 | LC50DM | -1.533 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.005 | NR-Aromatase | 0.011 |
| NR-ER | 0.226 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.398 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.088 |
| SR-MMP | 0.008 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.