Compound information
- Natural Products
- ZC1176553
- Molecular Formula
- C13H11N3OS
- Molecular Weight
- 257.062282972 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[4-(p-tolyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C13H11N3OS/c1-9-2-4-10(5-3-9)11-8-18-13(15-11)16-12(17)6-7-14/h2-5,8H,6H2,1H3,(H,15,16,17)
- InChI Key
- YPCGNDIIQZOEHO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)CC#N)n2)cc1
- Source
- ZINC000006215284
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.78 Å2 | LogP | 2.967 |
| LogS | -4.19 | LogD | 3.441 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.01 |
| HIA | 0.961 | F20 % | 0.904 |
| F30 % | 0.724 | Caco-2 | -4.572 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 94.832 |
| VD | 0.704 | Fu | 1.358 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.559 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.27 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.355 | CL | 9.996 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.252 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.131 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.254 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.704 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.015 | IGC50 | 3.411 |
| LC50FM | 4.796 | LC50DM | 4.935 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.676 | NR-AR-LBD | 0.411 |
| NR-AhR | 0.976 | NR-Aromatase | 0.06 |
| NR-ER | 0.762 | NR-ER-LBD | 0.547 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.48 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.376 |
| SR-MMP | 0.939 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.