Compound information
- Natural Products
- ZC2817524
- Molecular Formula
- C17H15N3OS
- Molecular Weight
- 309.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-(5-methyl-4-phenyl-thiazol-2-yl)-3-phenyl-urea
- InChI
- InChI=1S/C17H15N3OS/c1-12-15(13-8-4-2-5-9-13)19-17(22-12)20-16(21)18-14-10-6-3-7-11-14/h2-11H,1H3,(H2,18,19,20,21)
- InChI Key
- YOYWAABBVPJGAL-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)Nc2ccccc2)nc1-c1ccccc1
- Source
- ZINC000050107282
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 4.212 |
| LogS | -4.792 | LogD | 5.004 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.006 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.857 | Caco-2 | -4.612 |
| MDCK | -4.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 98.628 |
| VD | 0.877 | Fu | 2.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.845 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.626 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.697 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.444 | CL | 10.227 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.09 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.79 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.76 | IGC50 | 3.735 |
| LC50FM | 5.612 | LC50DM | 4.919 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.683 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.984 | NR-Aromatase | 0.041 |
| NR-ER | 0.852 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.662 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.738 | SR-HSE | 0.125 |
| SR-MMP | 0.964 | SR-p53 | 0.732 |
Similar covalent drugs
No similar covalent drugs found for this compound.