Compound information
- Natural Products
- ZC2698071
- Molecular Formula
- C20H18F2N4OS
- Molecular Weight
- 400.116938636 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-[4-(4-fluorophenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H18F2N4OS/c21-15-7-5-14(6-8-15)18-13-28-20(24-18)26-11-9-25(10-12-26)19(27)23-17-4-2-1-3-16(17)22/h1-8,13H,9-12H2,(H,23,27)
- InChI Key
- CJGWALRCDMZKFY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
- Source
- ZINC000001337221
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.701 |
| LogS | -5.592 | LogD | 4.538 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.048 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.98 | Caco-2 | -4.465 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.428 |
| VD | 2.156 | Fu | 1.865 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.352 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.93 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.472 |
| CYP3A4 inhibitor | 0.404 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.134 | CL | 2.789 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.603 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.1 |
| FDAMDD | 0.577 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.954 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.66 | IGC50 | 3.615 |
| LC50FM | -4.054 | LC50DM | -6.62 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.771 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.794 | NR-Aromatase | 0.051 |
| NR-ER | 0.762 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.813 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.163 |
| SR-MMP | 0.897 | SR-p53 | 0.653 |
Similar covalent drugs
No similar covalent drugs found for this compound.