Compound information
- Natural Products
- ZC1255917
- Molecular Formula
- C15H17N3O3S
- Molecular Weight
- 319.099062404 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[4-(p-tolyl)thiazol-2-yl]carbamoylamino]acetate
- InChI
- InChI=1S/C15H17N3O3S/c1-3-21-13(19)8-16-14(20)18-15-17-12(9-22-15)11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,20)
- InChI Key
- IMWHSYPMDSWZHW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CNC(=O)Nc1nc(-c2ccc(C)cc2)cs1
- Source
- ZINC000071289267
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 80.32 Å2 | LogP | 3.339 |
| LogS | -3.934 | LogD | 4.095 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.064 | Caco-2 | -4.517 |
| MDCK | -4.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.128 | PPB | 98.576 |
| VD | 0.443 | Fu | 1.751 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.431 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.586 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 8.725 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.313 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.098 | Skin Sensitization | 0.878 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.224 | IGC50 | 3.36 |
| LC50FM | 4.54 | LC50DM | 3.823 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.946 | NR-Aromatase | 0.03 |
| NR-ER | 0.645 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.363 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.059 |
| SR-MMP | 0.824 | SR-p53 | 0.228 |
Similar covalent drugs
No similar covalent drugs found for this compound.