Compound information
- Natural Products
- ZC3062282
- Molecular Formula
- C17H14ClN3OS
- Molecular Weight
- 343.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chlorophenyl)-3-[4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C17H14ClN3OS/c1-11-5-7-12(8-6-11)15-10-23-17(20-15)21-16(22)19-14-4-2-3-13(18)9-14/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- RMTAKJLQDWJNIS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1
- Source
- ZINC000004743193
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 | 5.242 |
| LogS | -5.667 | LogD | 5.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.784 | Pgp substrate | 0.012 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.935 | Caco-2 | -4.631 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 98.949 |
| VD | 0.969 | Fu | 2.188 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.864 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.957 |
| CYP2C8 substrate | 0.922 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.854 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.708 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 6.025 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.226 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.317 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.988 | IGC50 | 4.194 |
| LC50FM | 5.652 | LC50DM | 6.596 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.717 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.984 | NR-Aromatase | 0.076 |
| NR-ER | 0.867 | NR-ER-LBD | 0.603 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.118 |
| SR-MMP | 0.983 | SR-p53 | 0.803 |
Similar covalent drugs
No similar covalent drugs found for this compound.