Compound information
- Natural Products
- ZC452210
- Molecular Formula
- C14H16N2O3
- Molecular Weight
- 260.116092372 g/mol
- Structure
-
- IUPAC Name
- N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H16N2O3/c1-2-13(17)15-12-5-3-11(4-6-12)14(18)16-7-9-19-10-8-16/h2-6H,1,7-10H2,(H,15,17)
- InChI Key
- NQHWKZVZHFHETL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
- Source
- ZINC001346100103
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 0.638 |
| LogS | -2.091 | LogD | 0.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.027 |
| HIA | 0.966 | F20 % | 0.933 |
| F30 % | 0.139 | Caco-2 | -4.562 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.786 | PPB | 60.173 |
| VD | 1.14 | Fu | 0.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.748 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.717 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.268 | CL | 2.372 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.517 |
| Mutagenicity | 0.125 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.193 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.12 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.101 | IGC50 | 2.684 |
| LC50FM | 0.692 | LC50DM | -0.831 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.266 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.407 | NR-Aromatase | 0.031 |
| NR-ER | 0.7 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.575 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.213 |
| SR-MMP | 0.031 | SR-p53 | 0.705 |
Similar covalent drugs
No similar covalent drugs found for this compound.