Compound information
- Natural Products
- ZC2862493
- Molecular Formula
- C16H12ClN3O2S
- Molecular Weight
- 345.033875304 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-(2-hydroxyphenyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C16H12ClN3O2S/c17-10-5-7-11(8-6-10)18-15(22)20-16-19-13(9-23-16)12-3-1-2-4-14(12)21/h1-9,21H,(H2,18,19,20,22)
- InChI Key
- BGUBOPOMVZPWHT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2O)cs1
- Source
- ZINC000003166648
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 4.7 |
| LogS | -5.219 | LogD | 4.674 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.247 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.803 | Caco-2 | -4.724 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 98.467 |
| VD | 0.9 | Fu | 2.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.855 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.678 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.762 |
| CYP2D6 substrate | 0.888 | CYP2E1 substrate | 0.517 |
| CYP3A4 inhibitor | 0.203 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.567 | CL | 6.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.137 | Skin Sensitization | 0.869 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.758 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.236 | IGC50 | 4.198 |
| LC50FM | 5.622 | LC50DM | 5.955 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.735 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.988 | NR-Aromatase | 0.062 |
| NR-ER | 0.883 | NR-ER-LBD | 0.731 |
| NR-PPAR-gamma | 0.843 | SR-ARE | 0.94 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.192 |
| SR-MMP | 0.99 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.