Compound information
- Natural Products
- ZC1278801
- Molecular Formula
- C19H22N4O
- Molecular Weight
- 322.179361324 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[4-(2-pyridyl)piperazin-1-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H22N4O/c1-2-19(24)21-17-7-5-6-16(14-17)15-22-10-12-23(13-11-22)18-8-3-4-9-20-18/h2-9,14H,1,10-13,15H2,(H,21,24)
- InChI Key
- OQMGCCRCOONHKI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1
- Source
- ZINC001875366005
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.968 |
| LogS | -3.474 | LogD | 3.08 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.76 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.735 | Caco-2 | -4.874 |
| MDCK | -4.594 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.724 | PPB | 88.38 |
| VD | 1.211 | Fu | 0.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.616 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.243 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.956 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 10.023 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.274 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.873 |
| FDAMDD | 0.435 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.459 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.405 | IGC50 | 3.579 |
| LC50FM | 4.232 | LC50DM | -0.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.529 | NR-Aromatase | 0.022 |
| NR-ER | 0.367 | NR-ER-LBD | 0.357 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.201 |
| SR-MMP | 0.033 | SR-p53 | 0.222 |
Similar covalent drugs
No similar covalent drugs found for this compound.