Compound information
- Natural Products
- ZC400537
- Molecular Formula
- C13H16N2O2
- Molecular Weight
- 232.121177752 g/mol
- Structure
-
- IUPAC Name
- N-(3-morpholinophenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O2/c1-2-13(16)14-11-4-3-5-12(10-11)15-6-8-17-9-7-15/h2-5,10H,1,6-9H2,(H,14,16)
- InChI Key
- YUKTWRRULHTXTF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(N2CCOCC2)c1
- Source
- ZINC000848979548
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 1.648 |
| LogS | -2.895 | LogD | 1.886 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.516 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.712 | Caco-2 | -4.532 |
| MDCK | -5.046 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.7 | PPB | 86.623 |
| VD | 0.956 | Fu | 0.692 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.331 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.289 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.897 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.611 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 6.396 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.222 | Rat Oral Acute Toxicity | 0.156 |
| FDAMDD | 0.307 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.929 | Eye Corrosion | 0.789 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.194 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.143 | IGC50 | 2.626 |
| LC50FM | 3.563 | LC50DM | 3.84 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.637 | NR-Aromatase | 0.043 |
| NR-ER | 0.632 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.65 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.208 |
| SR-MMP | 0.11 | SR-p53 | 0.761 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.