Compound information
- Natural Products
- ZC1330447
- Molecular Formula
- C13H12N2OS
- Molecular Weight
- 244.067034004 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-methylthiazol-4-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C13H12N2OS/c1-3-13(16)15-11-6-4-10(5-7-11)12-8-17-9(2)14-12/h3-8H,1H2,2H3,(H,15,16)
- InChI Key
- OXFOWWVPOPXZPV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(-c2csc(C)n2)cc1
- Source
- ZINC000040799327
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 | 3.162 |
| LogS | -3.501 | LogD | 3.074 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.024 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.927 | Caco-2 | -4.394 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.383 | PPB | 75.696 |
| VD | 0.599 | Fu | 1.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.655 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.245 |
| CYP2C9 substrate | 0.395 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.85 | CYP2E1 substrate | 0.679 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.934 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.18 | CL | 7.608 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.96 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.523 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.413 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.457 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.612 | IGC50 | 4.037 |
| LC50FM | 5.721 | LC50DM | 4.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.414 |
| NR-AhR | 0.79 | NR-Aromatase | 0.064 |
| NR-ER | 0.788 | NR-ER-LBD | 0.614 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.681 |
| SR-MMP | 0.863 | SR-p53 | 0.832 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.