Compound information
- Natural Products
- ZC1327588
- Molecular Formula
- C13H12N2OS
- Molecular Weight
- 244.067034004 g/mol
- Structure
-
- IUPAC Name
- N-[5-(m-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C13H12N2OS/c1-3-12(16)15-13-14-8-11(17-13)10-6-4-5-9(2)7-10/h3-8H,1H2,2H3,(H,14,15,16)
- InChI Key
- ADHGHNJRUPZTTK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ncc(-c2cccc(C)c2)s1
- Source
- ZINC001776000132
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 | 3.591 |
| LogS | -4.148 | LogD | 4.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.766 | Pgp substrate | 0.048 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.51 | Caco-2 | -4.64 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.133 | PPB | 99.003 |
| VD | 0.597 | Fu | 1.739 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.845 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.694 |
| CYP2C9 substrate | 0.156 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.848 | CYP2E1 substrate | 0.863 |
| CYP3A4 inhibitor | 0.58 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 6.971 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.236 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.213 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.268 | Respiratory Toxicity | 0.172 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.654 | IGC50 | 4.161 |
| LC50FM | 5.986 | LC50DM | 5.435 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.644 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.967 | NR-Aromatase | 0.087 |
| NR-ER | 0.677 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.368 |
| SR-MMP | 0.942 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.