Compound information
- Natural Products
- ZC2826172
- Molecular Formula
- C21H19NO2
- Molecular Weight
- 317.141578848 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[3-[(E)-3-oxo-3-phenyl-prop-1-enyl]phenyl]hexa-2,4-dienamide
- InChI
- InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+
- InChI Key
- BTDSMOAKJWXTOF-SXNMHBTQSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1
- Source
- ZINC000004695662
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 4.166 |
| LogS | -5.546 | LogD | 3.632 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.989 |
| HIA | 0.974 | F20 % | 0.99 |
| F30 % | 0.976 | Caco-2 | -4.824 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 93.993 |
| VD | 0.396 | Fu | 2.464 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.372 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.566 |
| CYP2D6 substrate | 0.42 | CYP2E1 substrate | 0.567 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.503 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.814 | CL | 2.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.583 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.914 | Respiratory Toxicity | 0.5 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.847 | IGC50 | 4.082 |
| LC50FM | 6.134 | LC50DM | 5.47 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.108 | NR-Aromatase | 0.319 |
| NR-ER | 0.816 | NR-ER-LBD | 0.747 |
| NR-PPAR-gamma | 0.941 | SR-ARE | 0.958 |
| SR-ATAD5 | 0.886 | SR-HSE | 0.626 |
| SR-MMP | 0.909 | SR-p53 | 0.744 |
Similar covalent drugs
No similar covalent drugs found for this compound.