Compound information
- Natural Products
- ZC1326894
- Molecular Formula
- C13H12N2OS
- Molecular Weight
- 244.067034004 g/mol
- Structure
-
- IUPAC Name
- N-[4-(o-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H12N2OS/c1-3-12(16)15-13-14-11(8-17-13)10-7-5-4-6-9(10)2/h3-8H,1H2,2H3,(H,14,15,16)
- InChI Key
- QAHGZVBCLREMCT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1nc(-c2ccccc2C)cs1
- Source
- ZINC000408515280
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.703 |
| LogS | -4.552 | LogD | 4.417 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.15 | Pgp substrate | 0.018 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.685 | Caco-2 | -4.405 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.083 | PPB | 98.451 |
| VD | 0.523 | Fu | 1.82 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.687 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.534 |
| CYP2C9 substrate | 0.135 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.614 | CYP2E1 substrate | 0.591 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.376 | CL | 7.571 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.256 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.144 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.749 | Respiratory Toxicity | 0.399 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.807 | IGC50 | 3.72 |
| LC50FM | 6.044 | LC50DM | 5.546 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.652 | NR-AR-LBD | 0.429 |
| NR-AhR | 0.963 | NR-Aromatase | 0.083 |
| NR-ER | 0.745 | NR-ER-LBD | 0.522 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.537 |
| SR-MMP | 0.97 | SR-p53 | 0.829 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.