Compound information
- Natural Products
- ZC82839
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-methylpiperazin-1-yl)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C13H18N4O/c1-3-12(18)15-11-5-4-6-14-13(11)17-9-7-16(2)8-10-17/h3-6H,1,7-10H2,2H3,(H,15,18)
- InChI Key
- ZHEUTMQQIZEAEC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccnc1N1CCN(C)CC1
- Source
- ZINC001772718342
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.151 |
| LogS | -1.985 | LogD | 1.61 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.342 |
| HIA | 0.965 | F20 % | 0.996 |
| F30 % | 0.915 | Caco-2 | -4.599 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 43.78 |
| VD | 1.634 | Fu | 0.254 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.639 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.038 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.679 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.267 | CL | 7.327 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.378 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.374 |
| FDAMDD | 0.278 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.073 | Eye Corrosion | 0.026 |
| Eye Irritation | 0.454 | Respiratory Toxicity | 0.816 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.056 | IGC50 | 1.972 |
| LC50FM | 2.846 | LC50DM | -0.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.126 | NR-Aromatase | 0.023 |
| NR-ER | 0.277 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.115 |
| SR-MMP | 0.009 | SR-p53 | 0.093 |
Similar covalent drugs
No similar covalent drugs found for this compound.