Compound information
- Natural Products
- ZC286208
- Molecular Formula
- C13H16N2O2
- Molecular Weight
- 232.121177752 g/mol
- Structure
-
- IUPAC Name
- N-(4-morpholinophenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O2/c1-2-13(16)14-11-3-5-12(6-4-11)15-7-9-17-10-8-15/h2-6H,1,7-10H2,(H,14,16)
- InChI Key
- NQZDRZQVIXHDCS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCOCC2)cc1
- Source
- ZINC000012545152
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 | 1.492 |
| LogS | -3.032 | LogD | 1.662 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.76 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.752 | Caco-2 | -4.539 |
| MDCK | -4.991 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.647 | PPB | 79.296 |
| VD | 1.019 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.405 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.144 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.131 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.866 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.683 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.369 | CL | 7.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.296 | Rat Oral Acute Toxicity | 0.422 |
| FDAMDD | 0.237 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.714 |
| Eye Irritation | 0.903 | Respiratory Toxicity | 0.189 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.171 | IGC50 | 3.196 |
| LC50FM | 3.734 | LC50DM | 2.051 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.647 | NR-Aromatase | 0.045 |
| NR-ER | 0.743 | NR-ER-LBD | 0.521 |
| NR-PPAR-gamma | 0.753 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.427 |
| SR-MMP | 0.214 | SR-p53 | 0.821 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.