Compound information
- Natural Products
- ZC2952729
- Molecular Formula
- C22H22F3N3O3
- Molecular Weight
- 433.161326224 g/mol
- Structure
-
- IUPAC Name
- 4-(cyclopropanecarbonyl)-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H22F3N3O3/c23-22(24,25)16-2-1-3-19(14-16)31-18-8-6-17(7-9-18)26-21(30)28-12-10-27(11-13-28)20(29)15-4-5-15/h1-3,6-9,14-15H,4-5,10-13H2,(H,26,30)
- InChI Key
- FDMIJSUGJRVCLW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000524827959
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.887 |
| LogS | -4.557 | LogD | 3.782 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.876 | Pgp substrate | 0.986 |
| HIA | 0.972 | F20 % | 0.984 |
| F30 % | 0.807 | Caco-2 | -4.928 |
| MDCK | -5.08 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 96.013 |
| VD | 1.122 | Fu | 1.823 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.534 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.927 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.741 |
| CYP2C9 substrate | 0.469 | CYP2D6 inhibitor | 0.584 |
| CYP2D6 substrate | 0.848 | CYP2E1 substrate | 0.541 |
| CYP3A4 inhibitor | 0.082 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 4.306 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.69 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.32 |
| FDAMDD | 0.933 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.362 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.787 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.214 | IGC50 | 3.796 |
| LC50FM | -11.046 | LC50DM | -4.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.432 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.632 | NR-Aromatase | 0.689 |
| NR-ER | 0.656 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.357 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.371 | SR-HSE | 0.216 |
| SR-MMP | 0.098 | SR-p53 | 0.658 |
Similar covalent drugs
No similar covalent drugs found for this compound.