Compound information
- Natural Products
- ZC3109944
- Molecular Formula
- C17H14ClN3O2S
- Molecular Weight
- 359.049525368 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C17H14ClN3O2S/c1-23-15-5-3-2-4-13(15)14-10-24-17(20-14)21-16(22)19-12-8-6-11(18)7-9-12/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- SQVJKFHUNKOHHK-UHFFFAOYSA-N
- SMILES
- COc1ccccc1-c1csc(NC(=O)Nc2ccc(Cl)cc2)n1
- Source
- ZINC000028250404
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.669 |
| LogS | -5.513 | LogD | 4.633 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.835 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.769 | Caco-2 | -4.68 |
| MDCK | -4.58 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 98.414 |
| VD | 0.787 | Fu | 2.145 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.832 |
| CYP2A6 substrate | 0.541 | CYP2B6 substrate | 0.635 |
| CYP2C19 inhibitor | 0.925 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.787 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.911 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.546 |
| CYP3A4 inhibitor | 0.264 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 8.875 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.225 | Skin Sensitization | 0.803 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.625 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.0 | IGC50 | 3.989 |
| LC50FM | 5.644 | LC50DM | 6.746 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.804 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.987 | NR-Aromatase | 0.074 |
| NR-ER | 0.849 | NR-ER-LBD | 0.6 |
| NR-PPAR-gamma | 0.726 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.128 |
| SR-MMP | 0.975 | SR-p53 | 0.859 |
Similar covalent drugs
No similar covalent drugs found for this compound.