Compound information
- Natural Products
- ZC1284031
- Molecular Formula
- C16H17N3O2S
- Molecular Weight
- 315.104147784 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-morpholinothiazol-4-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H17N3O2S/c1-2-15(20)17-13-5-3-12(4-6-13)14-11-22-16(18-14)19-7-9-21-10-8-19/h2-6,11H,1,7-10H2,(H,17,20)
- InChI Key
- WKOJITDIIQKAGX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1
- Source
- ZINC001346082320
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.365 |
| LogS | -4.251 | LogD | 3.249 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.942 | Caco-2 | -4.368 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.07 | PPB | 97.799 |
| VD | 0.815 | Fu | 1.289 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.501 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.19 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.384 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.675 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.113 | CL | 6.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.539 |
| Mutagenicity | 0.45 | Rat Oral Acute Toxicity | 0.106 |
| FDAMDD | 0.539 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.346 | Respiratory Toxicity | 0.826 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.319 | IGC50 | 4.066 |
| LC50FM | 3.896 | LC50DM | -0.276 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.743 | NR-AR-LBD | 0.535 |
| NR-AhR | 0.604 | NR-Aromatase | 0.056 |
| NR-ER | 0.809 | NR-ER-LBD | 0.622 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.908 | SR-HSE | 0.628 |
| SR-MMP | 0.917 | SR-p53 | 0.879 |
Similar covalent drugs
No similar covalent drugs found for this compound.