Compound information
- Natural Products
- ZC104777
- Molecular Formula
- C15H18N2O3
- Molecular Weight
- 274.131742436 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H18N2O3/c1-2-14(18)16-11-12-3-5-13(6-4-12)15(19)17-7-9-20-10-8-17/h2-6H,1,7-11H2,(H,16,18)
- InChI Key
- ZSQRGYFQJVONJR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1
- Source
- ZINC000048963741
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.64 Å2 | LogP | 0.473 |
| LogS | -2.66 | LogD | 0.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.517 |
| HIA | 0.965 | F20 % | 0.554 |
| F30 % | 0.01 | Caco-2 | -4.636 |
| MDCK | -4.819 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.596 | PPB | 73.213 |
| VD | 0.829 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.558 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 3.389 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.504 |
| Mutagenicity | 0.093 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.216 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.423 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.885 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.19 | IGC50 | 2.732 |
| LC50FM | -0.348 | LC50DM | -1.081 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.012 | NR-Aromatase | 0.022 |
| NR-ER | 0.338 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.3 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.13 |
| SR-MMP | 0.01 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.