Compound information
- Natural Products
- ZC1161515
- Molecular Formula
- C14H14N2OS
- Molecular Weight
- 258.082684068 g/mol
- Structure
-
- IUPAC Name
- N-[(5-methyl-4-phenyl-thiazol-2-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C14H14N2OS/c1-3-12(17)15-9-13-16-14(10(2)18-13)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,15,17)
- InChI Key
- JFKXDYCSNWSQJG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nc(-c2ccccc2)c(C)s1
- Source
- ZINC001875366649
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 | 2.723 |
| LogS | -3.329 | LogD | 3.141 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.643 |
| HIA | 0.968 | F20 % | 0.955 |
| F30 % | 0.707 | Caco-2 | -4.508 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.843 | PPB | 96.178 |
| VD | 0.387 | Fu | 1.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.501 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.856 | CYP2E1 substrate | 0.537 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.599 | CL | 8.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.676 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.371 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.069 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.281 | Respiratory Toxicity | 0.575 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.073 | IGC50 | 4.17 |
| LC50FM | 5.213 | LC50DM | 5.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.059 | NR-Aromatase | 0.048 |
| NR-ER | 0.471 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.194 |
| SR-MMP | 0.072 | SR-p53 | 0.493 |
Similar covalent drugs
No similar covalent drugs found for this compound.