Compound information
- Natural Products
- ZC3088259
- Molecular Formula
- C17H14BrN3OS
- Molecular Weight
- 387.004095168 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C17H14BrN3OS/c1-11-15(12-7-3-2-4-8-12)20-17(23-11)21-16(22)19-14-10-6-5-9-13(14)18/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- FIDZWSFKIWAUAY-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccccc1
- Source
- ZINC000013745997
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 | 4.653 |
| LogS | -5.397 | LogD | 5.236 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.008 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.919 | Caco-2 | -4.729 |
| MDCK | -4.613 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 98.662 |
| VD | 0.853 | Fu | 2.121 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.836 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.857 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.878 | CYP2E1 substrate | 0.728 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.4 | CL | 7.174 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.154 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.809 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.231 | IGC50 | 3.822 |
| LC50FM | 5.803 | LC50DM | 6.335 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.665 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.982 | NR-Aromatase | 0.038 |
| NR-ER | 0.813 | NR-ER-LBD | 0.532 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.804 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.133 |
| SR-MMP | 0.968 | SR-p53 | 0.778 |
Similar covalent drugs
No similar covalent drugs found for this compound.