Compound information
- Natural Products
- ZC3073414
- Molecular Formula
- C16H11Cl2N3OS
- Molecular Weight
- 362.999988332 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-phenyl-urea
- InChI
- InChI=1S/C16H11Cl2N3OS/c17-10-6-7-12(13(18)8-10)14-9-23-16(20-14)21-15(22)19-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21,22)
- InChI Key
- LDNHAXBOMZTZKF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
- Source
- ZINC000001102685
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 5.225 |
| LogS | -5.919 | LogD | 4.882 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.934 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.835 | Caco-2 | -4.663 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 98.619 |
| VD | 0.899 | Fu | 2.063 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.882 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.811 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.823 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.781 |
| CYP3A4 inhibitor | 0.51 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 4.854 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.146 | Skin Sensitization | 0.744 |
| Carcinogenicity | 0.049 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.738 | IGC50 | 3.985 |
| LC50FM | 5.975 | LC50DM | 6.84 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.79 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.985 | NR-Aromatase | 0.101 |
| NR-ER | 0.867 | NR-ER-LBD | 0.649 |
| NR-PPAR-gamma | 0.816 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.155 |
| SR-MMP | 0.985 | SR-p53 | 0.861 |
Similar covalent drugs
No similar covalent drugs found for this compound.