Compound information
- Natural Products
- ZC2697292
- Molecular Formula
- C21H21FN4O2S
- Molecular Weight
- 412.136925132 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-fluorophenyl)thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H21FN4O2S/c1-28-18-8-6-17(7-9-18)23-20(27)25-10-12-26(13-11-25)21-24-19(14-29-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,27)
- InChI Key
- DHNMEJXMFOVWQW-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1
- Source
- ZINC000001337205
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 4.504 |
| LogS | -5.553 | LogD | 4.345 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.783 | Pgp substrate | 0.136 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.98 | Caco-2 | -4.554 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 100.007 |
| VD | 1.464 | Fu | 1.81 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.865 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.272 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.447 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 3.942 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.949 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.506 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.986 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.591 | IGC50 | 3.726 |
| LC50FM | -6.273 | LC50DM | -7.349 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.83 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.821 | NR-Aromatase | 0.091 |
| NR-ER | 0.798 | NR-ER-LBD | 0.542 |
| NR-PPAR-gamma | 0.792 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.878 | SR-HSE | 0.151 |
| SR-MMP | 0.922 | SR-p53 | 0.773 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.