Compound information
- Natural Products
- ZC3062094
- Molecular Formula
- C17H14ClN3OS
- Molecular Weight
- 343.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chlorophenyl)-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C17H14ClN3OS/c1-11-15(12-6-3-2-4-7-12)20-17(23-11)21-16(22)19-14-9-5-8-13(18)10-14/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- AGBNZKJBSDYSFG-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)Nc2cccc(Cl)c2)nc1-c1ccccc1
- Source
- ZINC000000474982
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 | 4.811 |
| LogS | -5.311 | LogD | 5.128 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.016 |
| HIA | 0.973 | F20 % | 0.991 |
| F30 % | 0.955 | Caco-2 | -4.706 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 99.475 |
| VD | 0.915 | Fu | 2.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.869 |
| CYP2A6 substrate | 0.568 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.991 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.879 | CYP2C9 inhibitor | 0.843 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.957 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.691 |
| CYP3A4 inhibitor | 0.366 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.363 | CL | 8.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.173 | Skin Sensitization | 0.894 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.764 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.283 | IGC50 | 3.99 |
| LC50FM | 5.882 | LC50DM | 6.26 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.695 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.984 | NR-Aromatase | 0.052 |
| NR-ER | 0.83 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.726 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.739 | SR-HSE | 0.115 |
| SR-MMP | 0.973 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.