Compound information
- Natural Products
- ZC1241550
- Molecular Formula
- C13H15F4N3O
- Molecular Weight
- 305.11512498 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H15F4N3O/c14-10-3-1-2-4-11(10)18-12(21)20-7-5-19(6-8-20)9-13(15,16)17/h1-4H,5-9H2,(H,18,21)
- InChI Key
- YXBPQHRYCKZEQI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(CC(F)(F)F)CC1
- Source
- ZINC000024573838
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.371 |
| LogS | -2.671 | LogD | 2.722 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.709 |
| HIA | 0.965 | F20 % | 0.972 |
| F30 % | 0.927 | Caco-2 | -4.525 |
| MDCK | -4.523 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 78.387 |
| VD | 2.013 | Fu | 0.811 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.079 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.153 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.783 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 6.453 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.331 | Hepatotoxicity | 0.478 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.86 |
| FDAMDD | 0.894 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.319 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.921 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.323 | IGC50 | 2.47 |
| LC50FM | 1.55 | LC50DM | 1.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.548 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.192 | NR-Aromatase | 0.027 |
| NR-ER | 0.277 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.129 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.353 | SR-HSE | 0.086 |
| SR-MMP | 0.009 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.