Compound information
- Natural Products
- ZC3062583
- Molecular Formula
- C17H14ClN3OS
- Molecular Weight
- 343.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C17H14ClN3OS/c1-11-2-4-12(5-3-11)15-10-23-17(20-15)21-16(22)19-14-8-6-13(18)7-9-14/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- VPUSXTVSZMCUIX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1
- Source
- ZINC000001402772
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 5.217 |
| LogS | -5.714 | LogD | 5.118 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.85 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.922 | Caco-2 | -4.588 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 98.334 |
| VD | 1.036 | Fu | 2.209 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.847 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.765 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.947 | CYP2C9 inhibitor | 0.276 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.245 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.519 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.195 | CL | 5.892 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.191 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.184 | Skin Sensitization | 0.699 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.369 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.068 | IGC50 | 4.327 |
| LC50FM | 5.485 | LC50DM | 6.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.715 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.985 | NR-Aromatase | 0.108 |
| NR-ER | 0.863 | NR-ER-LBD | 0.653 |
| NR-PPAR-gamma | 0.842 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.13 |
| SR-MMP | 0.984 | SR-p53 | 0.854 |
Similar covalent drugs
No similar covalent drugs found for this compound.