Compound information
- Natural Products
- ZC1074262
- Molecular Formula
- C12H12N2OS
- Molecular Weight
- 232.067034004 g/mol
- Structure
-
- IUPAC Name
- N-(2-ethyl-1,3-benzothiazol-6-yl)prop-2-enamide
- InChI
- InChI=1S/C12H12N2OS/c1-3-11(15)13-8-5-6-9-10(7-8)16-12(4-2)14-9/h3,5-7H,1,4H2,2H3,(H,13,15)
- InChI Key
- DFPJYHHRXRDEHU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc2nc(CC)sc2c1
- Source
- ZINC001338393258
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 3.167 |
| LogS | -4.091 | LogD | 3.192 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.357 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.847 | Caco-2 | -4.638 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.923 | PPB | 89.458 |
| VD | 0.759 | Fu | 1.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.81 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.184 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 7.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.703 | Hepatotoxicity | 0.643 |
| Mutagenicity | 0.877 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.657 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.767 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.288 | Respiratory Toxicity | 0.883 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.121 | IGC50 | 4.182 |
| LC50FM | 5.085 | LC50DM | 4.379 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.729 |
| NR-AhR | 0.958 | NR-Aromatase | 0.086 |
| NR-ER | 0.692 | NR-ER-LBD | 0.497 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.942 |
| SR-ATAD5 | 0.852 | SR-HSE | 0.854 |
| SR-MMP | 0.948 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.