Compound information
- Natural Products
- ZC88055
- Molecular Formula
- C12H15N3O
- Molecular Weight
- 217.1215121 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2-pyridyl)piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C12H15N3O/c1-2-12(16)15-9-7-14(8-10-15)11-5-3-4-6-13-11/h2-6H,1,7-10H2
- InChI Key
- OJBRXTAFLGKTOH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(c2ccccn2)CC1
- Source
- ZINC000036334156
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.44 Å2 | LogP | 1.118 |
| LogS | -1.628 | LogD | 1.462 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.036 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.908 | Caco-2 | -4.532 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.275 | PPB | 90.276 |
| VD | 0.472 | Fu | 0.606 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.206 | CYP1A2 substrate | 0.455 |
| CYP2A6 substrate | 0.556 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.36 | CYP2C19 substrate | 0.583 |
| CYP2C8 substrate | 0.521 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.274 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.81 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.646 | CL | 4.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.497 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.713 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.523 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.508 | IGC50 | 2.367 |
| LC50FM | 2.383 | LC50DM | 1.61 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.492 |
| NR-AhR | 0.031 | NR-Aromatase | 0.021 |
| NR-ER | 0.346 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.494 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.356 |
| SR-MMP | 0.015 | SR-p53 | 0.445 |
Similar covalent drugs
No similar covalent drugs found for this compound.