Compound information
- Natural Products
- ZC3074360
- Molecular Formula
- C17H13ClFN3OS
- Molecular Weight
- 361.045188936 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chloro-2-fluoro-phenyl)-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C17H13ClFN3OS/c1-10-15(11-5-3-2-4-6-11)21-17(24-10)22-16(23)20-14-8-7-12(18)9-13(14)19/h2-9H,1H3,(H2,20,21,22,23)
- InChI Key
- IRDJFPGWLPZVSG-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)Nc2ccc(Cl)cc2F)nc1-c1ccccc1
- Source
- ZINC000020343049
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 4.929 |
| LogS | -5.508 | LogD | 5.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.126 | Pgp substrate | 0.012 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.962 | Caco-2 | -4.677 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.099 | PPB | 99.692 |
| VD | 1.034 | Fu | 2.153 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.885 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.788 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.917 | CYP2C9 inhibitor | 0.684 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.313 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.268 | CL | 6.955 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.286 | Skin Sensitization | 0.727 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.542 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.653 | IGC50 | 3.879 |
| LC50FM | 5.889 | LC50DM | 7.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.66 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.981 | NR-Aromatase | 0.067 |
| NR-ER | 0.784 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.72 | SR-HSE | 0.1 |
| SR-MMP | 0.972 | SR-p53 | 0.813 |
Similar covalent drugs
No similar covalent drugs found for this compound.