Compound information
- Natural Products
- ZC2609336
- Molecular Formula
- C20H19FN4OS
- Molecular Weight
- 382.126360448 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-fluorophenyl)thiazol-2-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C20H19FN4OS/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)
- InChI Key
- OOWBHVDOSBUYEX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
- Source
- ZINC000001337189
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.51 |
| LogS | -5.363 | LogD | 4.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.753 | Pgp substrate | 0.042 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.979 | Caco-2 | -4.529 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 99.604 |
| VD | 1.461 | Fu | 1.879 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.352 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.565 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.19 | CL | 3.412 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.826 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.096 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.402 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.942 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 3.567 |
| LC50FM | -1.912 | LC50DM | -6.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.797 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.869 | NR-Aromatase | 0.046 |
| NR-ER | 0.804 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.182 |
| SR-MMP | 0.912 | SR-p53 | 0.674 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.