Compound information
- Natural Products
- ZC972752
- Molecular Formula
- C15H21F3N4O2
- Molecular Weight
- 346.161660572 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H21F3N4O2/c16-15(17,18)12-24-10-2-5-21-6-8-22(9-7-21)14(23)20-13-3-1-4-19-11-13/h1,3-4,11H,2,5-10,12H2,(H,20,23)
- InChI Key
- YEFZZBHGTCNYFP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(CCCOCC(F)(F)F)CC1
- Source
- ZINC000063970829
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 1.341 |
| LogS | -1.218 | LogD | 1.828 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.114 | Pgp substrate | 0.955 |
| HIA | 0.904 | F20 % | 0.932 |
| F30 % | 0.885 | Caco-2 | -4.783 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.852 | PPB | 62.514 |
| VD | 0.925 | Fu | 0.197 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.022 | CYP1A2 substrate | 0.614 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.071 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.866 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.624 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 5.795 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.199 | Hepatotoxicity | 0.174 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.797 |
| FDAMDD | 0.758 | Skin Sensitization | 0.907 |
| Carcinogenicity | 0.095 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.2 | IGC50 | 1.666 |
| LC50FM | -0.485 | LC50DM | -1.138 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.459 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.092 | NR-Aromatase | 0.026 |
| NR-ER | 0.265 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.12 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.1 |
| SR-MMP | 0.011 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.