Compound information
- Natural Products
- ZC83800
- Molecular Formula
- C12H15N3O
- Molecular Weight
- 217.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-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-/m1/s1
- InChI Key
- RKJHFKPEVKCQJQ-SNVBAGLBSA-N
- SMILES
- C=CC(=O)N[C@@H]1CCN(c2ccccn2)C1
- Source
- ZINC000791392736
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 | 1.63 |
| LogS | -2.036 | LogD | 1.22 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.928 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.696 | Caco-2 | -4.757 |
| MDCK | -4.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 53.812 |
| VD | 0.972 | Fu | 0.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.484 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.11 | CYP2C19 substrate | 0.632 |
| CYP2C8 substrate | 0.493 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 5.695 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.586 |
| FDAMDD | 0.467 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.968 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.673 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.215 | IGC50 | 1.977 |
| LC50FM | 2.433 | LC50DM | 2.504 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.276 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.134 |
| SR-MMP | 0.012 | SR-p53 | 0.035 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.