Compound information
- Natural Products
- ZC470148
- Molecular Formula
- C14H18N2O3
- Molecular Weight
- 262.131742436 g/mol
- Structure
-
- IUPAC Name
- N-(2-methoxy-4-morpholino-phenyl)prop-2-enamide
- InChI
- InChI=1S/C14H18N2O3/c1-3-14(17)15-12-5-4-11(10-13(12)18-2)16-6-8-19-9-7-16/h3-5,10H,1,6-9H2,2H3,(H,15,17)
- InChI Key
- NUDNCMRZMVNXOZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCOCC2)cc1OC
- Source
- ZINC001772718324
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.8 Å2 | LogP | 1.559 |
| LogS | -2.942 | LogD | 2.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.945 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.875 | Caco-2 | -4.526 |
| MDCK | -5.048 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.863 | PPB | 87.099 |
| VD | 1.35 | Fu | 0.771 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.549 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.168 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.912 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.819 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 6.236 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.159 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.287 | Rat Oral Acute Toxicity | 0.279 |
| FDAMDD | 0.21 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.824 | Eye Corrosion | 0.08 |
| Eye Irritation | 0.813 | Respiratory Toxicity | 0.19 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.104 | IGC50 | 2.743 |
| LC50FM | 3.496 | LC50DM | 2.868 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.426 |
| NR-AhR | 0.689 | NR-Aromatase | 0.054 |
| NR-ER | 0.639 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.709 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.829 | SR-HSE | 0.473 |
| SR-MMP | 0.058 | SR-p53 | 0.835 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.