Compound information
- Natural Products
- ZC1264999
- Molecular Formula
- C18H23F3N4O3
- Molecular Weight
- 400.172225256 g/mol
- Structure
-
- IUPAC Name
- 4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H23F3N4O3/c19-18(20,21)28-15-6-2-1-5-14(15)22-17(27)25-11-9-23(10-12-25)13-16(26)24-7-3-4-8-24/h1-2,5-6H,3-4,7-13H2,(H,22,27)
- InChI Key
- DUFRIAIBAMVJPR-UHFFFAOYSA-N
- SMILES
- O=C(CN1CCN(C(=O)Nc2ccccc2OC(F)(F)F)CC1)N1CCCC1
- Source
- ZINC000040104285
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.12 Å2 | LogP | 2.807 |
| LogS | -2.805 | LogD | 2.733 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.999 |
| HIA | 0.869 | F20 % | 0.096 |
| F30 % | 0.221 | Caco-2 | -4.765 |
| MDCK | -4.76 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 85.012 |
| VD | 1.339 | Fu | 0.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.074 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.436 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.954 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.869 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.444 | CL | 5.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.365 | Hepatotoxicity | 0.591 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.698 |
| FDAMDD | 0.595 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.645 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.228 | IGC50 | 2.171 |
| LC50FM | -3.633 | LC50DM | -5.292 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.626 | NR-Aromatase | 0.022 |
| NR-ER | 0.314 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.11 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.109 |
| SR-MMP | 0.009 | SR-p53 | 0.19 |
Similar covalent drugs
No similar covalent drugs found for this compound.