Compound information
- Natural Products
- ZC292593
- Molecular Formula
- C12H15N3O
- Molecular Weight
- 217.1215121 g/mol
- Structure
-
- IUPAC Name
- N-(6-pyrrolidin-1-yl-3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C12H15N3O/c1-2-12(16)14-10-5-6-11(13-9-10)15-7-3-4-8-15/h2,5-6,9H,1,3-4,7-8H2,(H,14,16)
- InChI Key
- NQRGREBIKUTDLG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCCC2)nc1
- Source
- ZINC000037004749
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.693 |
| LogS | -3.507 | LogD | 2.318 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.173 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.786 | Caco-2 | -4.542 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.893 | PPB | 85.086 |
| VD | 0.886 | Fu | 0.831 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.166 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.17 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.772 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.459 | CL | 7.04 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.598 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.452 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.434 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.216 | Eye Corrosion | 0.061 |
| Eye Irritation | 0.901 | Respiratory Toxicity | 0.736 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.115 | IGC50 | 3.527 |
| LC50FM | 4.507 | LC50DM | 4.533 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.344 | NR-Aromatase | 0.056 |
| NR-ER | 0.651 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.411 |
| SR-MMP | 0.543 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.