Compound information
- Natural Products
- ZC1725619
- Molecular Formula
- C14H14N2OS
- Molecular Weight
- 258.082684068 g/mol
- Structure
-
- IUPAC Name
- N-(4-benzyl-5-methyl-thiazol-2-yl)prop-2-enamide
- InChI
- InChI=1S/C14H14N2OS/c1-3-13(17)16-14-15-12(10(2)18-14)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,15,16,17)
- InChI Key
- XCRYGFIDSFWLLX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1nc(Cc2ccccc2)c(C)s1
- Source
- ZINC001776000358
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 | 3.382 |
| LogS | -4.191 | LogD | 4.163 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.067 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.626 | Caco-2 | -4.522 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.316 | PPB | 99.098 |
| VD | 0.338 | Fu | 1.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.823 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.975 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.393 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.812 | CYP2E1 substrate | 0.873 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 10.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.596 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.168 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.129 | Respiratory Toxicity | 0.317 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.852 | IGC50 | 4.031 |
| LC50FM | 5.286 | LC50DM | 4.421 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.947 | NR-Aromatase | 0.053 |
| NR-ER | 0.558 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.826 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.327 |
| SR-MMP | 0.899 | SR-p53 | 0.665 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.