Compound information
- Natural Products
- ZC3105428
- Molecular Formula
- C16H11BrClN3OS
- Molecular Weight
- 406.949472752 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-[4-(2-chlorophenyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C16H11BrClN3OS/c17-11-6-2-4-8-13(11)19-15(22)21-16-20-14(9-23-16)10-5-1-3-7-12(10)18/h1-9H,(H2,19,20,21,22)
- InChI Key
- UOEBYPLGNOWGEN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)Nc1ccccc1Br
- Source
- ZINC000013746005
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 | 5.085 |
| LogS | -5.918 | LogD | 5.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.821 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.904 | Caco-2 | -4.717 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 98.292 |
| VD | 0.765 | Fu | 1.928 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.562 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.176 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.479 |
| CYP3A4 inhibitor | 0.385 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 3.743 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.248 | Skin Sensitization | 0.809 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.729 | IGC50 | 3.944 |
| LC50FM | 5.887 | LC50DM | 6.872 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.772 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.983 | NR-Aromatase | 0.052 |
| NR-ER | 0.856 | NR-ER-LBD | 0.646 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.169 |
| SR-MMP | 0.983 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.