Compound information
- Natural Products
- ZC3069020
- Molecular Formula
- C17H14ClN3OS
- Molecular Weight
- 343.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C17H14ClN3OS/c1-11-15(12-5-3-2-4-6-12)20-17(23-11)21-16(22)19-14-9-7-13(18)8-10-14/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- ZNPBCQNUEYALJJ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)Nc2ccc(Cl)cc2)nc1-c1ccccc1
- Source
- ZINC000002747090
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 | 4.788 |
| LogS | -5.344 | LogD | 4.999 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.108 | Pgp substrate | 0.007 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.94 | Caco-2 | -4.665 |
| MDCK | -4.626 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 98.751 |
| VD | 0.953 | Fu | 2.201 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.856 |
| CYP2A6 substrate | 0.613 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.906 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.576 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.674 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 8.748 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.199 | Skin Sensitization | 0.791 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.717 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.429 | IGC50 | 4.133 |
| LC50FM | 5.886 | LC50DM | 6.732 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.705 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.985 | NR-Aromatase | 0.066 |
| NR-ER | 0.834 | NR-ER-LBD | 0.555 |
| NR-PPAR-gamma | 0.757 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.118 |
| SR-MMP | 0.976 | SR-p53 | 0.837 |
Similar covalent drugs
No similar covalent drugs found for this compound.