Compound information
- Natural Products
- ZC1087420
- Molecular Formula
- C11H11N3OS
- Molecular Weight
- 233.062282972 g/mol
- Structure
-
- IUPAC Name
- [4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C11H11N3OS/c1-7-2-4-8(5-3-7)9-6-16-11(13-9)14-10(12)15/h2-6H,1H3,(H3,12,13,14,15)
- InChI Key
- BFZFMPZHOTUDCE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(N)=O)n2)cc1
- Source
- ZINC000001415161
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.01 Å2 | LogP | 3.042 |
| LogS | -3.411 | LogD | 3.614 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.894 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.968 | Caco-2 | -4.484 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.418 | PPB | 93.059 |
| VD | 1.016 | Fu | 1.423 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.72 |
| CYP2C19 inhibitor | 0.324 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.705 | CYP2E1 substrate | 0.803 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.119 | CL | 8.53 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.395 |
| Mutagenicity | 0.856 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.088 | Skin Sensitization | 0.833 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.183 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.036 | IGC50 | 3.411 |
| LC50FM | 4.66 | LC50DM | 4.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.609 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.941 | NR-Aromatase | 0.038 |
| NR-ER | 0.775 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.767 | SR-ARE | 0.765 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.082 |
| SR-MMP | 0.943 | SR-p53 | 0.512 |
Similar covalent drugs
No similar covalent drugs found for this compound.