Compound information
- Natural Products
- ZC3107261
- Molecular Formula
- C19H19N3O2S
- Molecular Weight
- 353.119797848 g/mol
- Structure
-
- IUPAC Name
- 1-(4-ethoxyphenyl)-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C19H19N3O2S/c1-3-24-16-11-9-15(10-12-16)20-18(23)22-19-21-17(13(2)25-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H2,20,21,22,23)
- InChI Key
- RQKIDQXMXJEKSZ-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(NC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1
- Source
- ZINC000004079333
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.497 |
| LogS | -5.362 | LogD | 4.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.068 |
| HIA | 0.971 | F20 % | 0.991 |
| F30 % | 0.7 | Caco-2 | -4.655 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 100.439 |
| VD | 0.966 | Fu | 2.118 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.944 | CYP1A2 substrate | 0.848 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.739 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.301 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.692 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.362 | CL | 9.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.133 | Skin Sensitization | 0.929 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.745 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.85 | IGC50 | 4.149 |
| LC50FM | 5.779 | LC50DM | 6.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.782 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.983 | NR-Aromatase | 0.063 |
| NR-ER | 0.869 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.735 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.118 |
| SR-MMP | 0.953 | SR-p53 | 0.82 |
Similar covalent drugs
No similar covalent drugs found for this compound.