Compound information
- Natural Products
- ZC1207399
- Molecular Formula
- C16H20N2O2
- Molecular Weight
- 272.15247788 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-(4-morpholinophenyl)hexa-2,4-dienamide
- InChI
- InChI=1S/C16H20N2O2/c1-2-3-4-5-16(19)17-14-6-8-15(9-7-14)18-10-12-20-13-11-18/h2-9H,10-13H2,1H3,(H,17,19)/b3-2+,5-4+
- InChI Key
- DLZBNIQGODGSTB-MQQKCMAXSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1
- Source
- ZINC000009322798
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.682 |
| LogS | -3.726 | LogD | 2.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.996 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.651 |
| MDCK | -5.034 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 83.879 |
| VD | 0.568 | Fu | 1.064 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.057 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.582 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.483 | CL | 7.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.106 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.328 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.701 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.792 | Respiratory Toxicity | 0.584 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.388 | IGC50 | 3.165 |
| LC50FM | 4.036 | LC50DM | 3.389 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.759 | NR-Aromatase | 0.035 |
| NR-ER | 0.559 | NR-ER-LBD | 0.556 |
| NR-PPAR-gamma | 0.545 | SR-ARE | 0.937 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.658 |
| SR-MMP | 0.208 | SR-p53 | 0.332 |
Similar covalent drugs
No similar covalent drugs found for this compound.