Compound information
- Natural Products
- ZC2862931
- Molecular Formula
- C16H11F2N3OS
- Molecular Weight
- 331.059089412 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2,4-difluorophenyl)thiazol-2-yl]-3-phenyl-urea
- InChI
- InChI=1S/C16H11F2N3OS/c17-10-6-7-12(13(18)8-10)14-9-23-16(20-14)21-15(22)19-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22)
- InChI Key
- RNPDCXLFGGCUPK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)cc2F)cs1
- Source
- ZINC000002764406
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 4.533 |
| LogS | -5.446 | LogD | 5.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.954 | Caco-2 | -4.583 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 100.313 |
| VD | 0.989 | Fu | 2.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.881 |
| CYP2A6 substrate | 0.677 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.948 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.915 | CYP2C9 inhibitor | 0.795 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.467 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.72 |
| CYP3A4 inhibitor | 0.313 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 6.796 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.757 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.394 | Skin Sensitization | 0.857 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.446 | IGC50 | 3.408 |
| LC50FM | 5.537 | LC50DM | 7.225 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.775 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.982 | NR-Aromatase | 0.059 |
| NR-ER | 0.853 | NR-ER-LBD | 0.547 |
| NR-PPAR-gamma | 0.773 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.098 |
| SR-MMP | 0.979 | SR-p53 | 0.756 |
Similar covalent drugs
No similar covalent drugs found for this compound.