Compound information
- Natural Products
- ZC3089342
- Molecular Formula
- C23H19N3OS
- Molecular Weight
- 385.124883228 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-phenylphenyl)thiazol-2-yl]-3-(p-tolyl)urea
- InChI
- InChI=1S/C23H19N3OS/c1-16-7-13-20(14-8-16)24-22(27)26-23-25-21(15-28-23)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3,(H2,24,25,26,27)
- InChI Key
- OURQFDAOKILHNH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
- Source
- ZINC000002760059
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 6.127 |
| LogS | -6.445 | LogD | 5.738 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.408 | Pgp substrate | 0.942 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.848 | Caco-2 | -4.548 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 99.805 |
| VD | 1.167 | Fu | 2.381 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.558 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.362 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.565 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.453 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.154 | CL | 6.057 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.18 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.576 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.183 | Skin Sensitization | 0.84 |
| Carcinogenicity | 0.19 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.134 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.08 | IGC50 | 5.086 |
| LC50FM | 5.246 | LC50DM | 6.391 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.855 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.988 | NR-Aromatase | 0.299 |
| NR-ER | 0.931 | NR-ER-LBD | 0.83 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.869 | SR-HSE | 0.198 |
| SR-MMP | 0.959 | SR-p53 | 0.868 |
Similar covalent drugs
No similar covalent drugs found for this compound.