Compound information
- Natural Products
- ZC287364
- Molecular Formula
- C12H15N3O2
- Molecular Weight
- 233.11642672 g/mol
- Structure
-
- IUPAC Name
- N-(6-morpholino-3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C12H15N3O2/c1-2-12(16)14-10-3-4-11(13-9-10)15-5-7-17-8-6-15/h2-4,9H,1,5-8H2,(H,14,16)
- InChI Key
- LHAYQUXWFIHSAB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCOCC2)nc1
- Source
- ZINC000037008218
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 1.414 |
| LogS | -2.799 | LogD | 1.621 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.064 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.864 | Caco-2 | -4.469 |
| MDCK | -4.801 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.873 | PPB | 77.344 |
| VD | 0.933 | Fu | 0.785 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.037 | CYP2C19 substrate | 0.684 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.786 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 6.771 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.749 |
| Mutagenicity | 0.129 | Rat Oral Acute Toxicity | 0.218 |
| FDAMDD | 0.286 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.878 | Respiratory Toxicity | 0.167 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.168 | IGC50 | 2.532 |
| LC50FM | 2.797 | LC50DM | 1.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.318 | NR-Aromatase | 0.039 |
| NR-ER | 0.647 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.611 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.808 | SR-HSE | 0.334 |
| SR-MMP | 0.125 | SR-p53 | 0.823 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.