Compound information
- Natural Products
- ZC3063503
- Molecular Formula
- C16H12ClN3OS
- Molecular Weight
- 329.038960684 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2-chlorophenyl)thiazol-2-yl]-3-phenyl-urea
- InChI
- InChI=1S/C16H12ClN3OS/c17-13-9-5-4-8-12(13)14-10-22-16(19-14)20-15(21)18-11-6-2-1-3-7-11/h1-10H,(H2,18,19,20,21)
- InChI Key
- CQILKWHGJDWCDZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1nc(-c2ccccc2Cl)cs1
- Source
- ZINC000000522033
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 4.619 |
| LogS | -5.404 | LogD | 4.947 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.68 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.817 | Caco-2 | -4.611 |
| MDCK | -4.481 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 97.997 |
| VD | 0.9 | Fu | 2.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.414 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.566 |
| CYP3A4 inhibitor | 0.228 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.391 | CL | 6.473 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.132 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.709 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.257 | IGC50 | 3.656 |
| LC50FM | 5.887 | LC50DM | 5.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.794 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.985 | NR-Aromatase | 0.057 |
| NR-ER | 0.888 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.733 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.151 |
| SR-MMP | 0.981 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.