Compound information
- Natural Products
- ZC2091758
- Molecular Formula
- C15H14N2OS
- Molecular Weight
- 270.082684068 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-(5-phenylthiazol-2-yl)hexa-2,4-dienamide
- InChI
- InChI=1S/C15H14N2OS/c1-2-3-5-10-14(18)17-15-16-11-13(19-15)12-8-6-4-7-9-12/h2-11H,1H3,(H,16,17,18)/b3-2+,10-5+
- InChI Key
- FADZIOMZOBJPLX-XPQLPGEHSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000036395915
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.872 |
| LogS | -4.247 | LogD | 4.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.931 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.944 | Caco-2 | -4.531 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 98.261 |
| VD | 0.418 | Fu | 2.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.668 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.123 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.604 |
| CYP2C9 substrate | 0.083 | CYP2D6 inhibitor | 0.243 |
| CYP2D6 substrate | 0.575 | CYP2E1 substrate | 0.648 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.852 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.524 | CL | 5.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.189 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.198 | Respiratory Toxicity | 0.564 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.452 | IGC50 | 3.898 |
| LC50FM | 5.953 | LC50DM | 5.378 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.421 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.958 | NR-Aromatase | 0.111 |
| NR-ER | 0.599 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.939 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.563 |
| SR-MMP | 0.947 | SR-p53 | 0.391 |
Similar covalent drugs
No similar covalent drugs found for this compound.