Compound information
- Natural Products
- ZC1159627
- Molecular Formula
- C14H14N2OS
- Molecular Weight
- 258.082684068 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(2-methylthiazol-4-yl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C14H14N2OS/c1-3-14(17)15-8-11-4-6-12(7-5-11)13-9-18-10(2)16-13/h3-7,9H,1,8H2,2H3,(H,15,17)
- InChI Key
- UWDXPMZIPAGSQX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(-c2csc(C)n2)cc1
- Source
- ZINC001353216671
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 2.825 |
| LogS | -3.567 | LogD | 2.859 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.563 |
| HIA | 0.962 | F20 % | 0.981 |
| F30 % | 0.709 | Caco-2 | -4.44 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.444 | PPB | 89.864 |
| VD | 0.532 | Fu | 1.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.797 | CYP2C19 substrate | 0.889 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.297 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.375 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.888 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.238 | CL | 7.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.039 | Hepatotoxicity | 0.456 |
| Mutagenicity | 0.366 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.366 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.12 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.346 | Respiratory Toxicity | 0.57 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.728 | IGC50 | 4.028 |
| LC50FM | 5.013 | LC50DM | 4.17 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.072 | NR-Aromatase | 0.046 |
| NR-ER | 0.603 | NR-ER-LBD | 0.439 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.398 |
| SR-MMP | 0.12 | SR-p53 | 0.256 |
Similar covalent drugs
No similar covalent drugs found for this compound.