Compound information
- Natural Products
- ZC82896
- Molecular Formula
- C12H15N3O
- Molecular Weight
- 217.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-1-(2-pyridyl)pyrrolidin-3-yl]prop-2-enamide
- InChI
- InChI=1S/C12H15N3O/c1-2-12(16)14-10-6-8-15(9-10)11-5-3-4-7-13-11/h2-5,7,10H,1,6,8-9H2,(H,14,16)/t10-/m0/s1
- InChI Key
- RKJHFKPEVKCQJQ-JTQLQIEISA-N
- SMILES
- C=CC(=O)N[C@H]1CCN(c2ccccn2)C1
- Source
- ZINC000791392734
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 | 1.488 |
| LogS | -1.782 | LogD | 1.256 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.93 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.859 | Caco-2 | -4.792 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 69.883 |
| VD | 1.011 | Fu | 0.211 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.166 | CYP1A2 substrate | 0.492 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.798 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.525 | CL | 6.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.51 |
| FDAMDD | 0.512 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.33 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.806 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.012 | IGC50 | 1.867 |
| LC50FM | 2.226 | LC50DM | 0.476 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.262 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.129 |
| SR-MMP | 0.012 | SR-p53 | 0.145 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.