Compound information
- Natural Products
- ZC2302218
- Molecular Formula
- C17H22F3N3O4
- Molecular Weight
- 389.156240844 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(25)23-10-8-22(9-11-23)14(24)21-12-4-6-13(7-5-12)26-17(18,19)20/h4-7H,8-11H2,1-3H3,(H,21,24)
- InChI Key
- JRUUICPWNFLVPA-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
- Source
- ZINC000001048420
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.11 Å2 | LogP | 3.83 |
| LogS | -4.703 | LogD | 3.698 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.296 | Pgp substrate | 0.629 |
| HIA | 0.969 | F20 % | 0.299 |
| F30 % | 0.916 | Caco-2 | -4.685 |
| MDCK | -4.74 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.102 | PPB | 84.405 |
| VD | 2.401 | Fu | 1.072 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.411 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.546 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.107 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.391 | CL | 7.729 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.959 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.329 | Skin Sensitization | 0.39 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.378 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 3.387 |
| LC50FM | 2.39 | LC50DM | -0.82 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.412 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.632 | NR-Aromatase | 0.298 |
| NR-ER | 0.343 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.807 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.139 |
| SR-MMP | 0.034 | SR-p53 | 0.458 |
Similar covalent drugs
No similar covalent drugs found for this compound.