Compound information
- Natural Products
- ZC898905
- Molecular Formula
- C13H16F4N4O
- Molecular Weight
- 320.126024012 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(2,2,3,3-tetrafluoropropyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C13H16F4N4O/c14-11(15)13(16,17)9-20-4-6-21(7-5-20)12(22)19-10-2-1-3-18-8-10/h1-3,8,11H,4-7,9H2,(H,19,22)
- InChI Key
- NAWZWUTWYBYANV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(CC(F)(F)C(F)F)CC1
- Source
- ZINC000079349142
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.568 |
| LogS | -1.742 | LogD | 1.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.878 |
| HIA | 0.944 | F20 % | 0.923 |
| F30 % | 0.688 | Caco-2 | -4.711 |
| MDCK | -4.504 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 55.42 |
| VD | 1.369 | Fu | 0.196 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.186 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.252 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 8.479 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.482 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.876 |
| FDAMDD | 0.733 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.28 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.37 | IGC50 | 1.73 |
| LC50FM | 0.525 | LC50DM | -0.701 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.119 | NR-Aromatase | 0.048 |
| NR-ER | 0.29 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.118 | SR-ARE | 0.75 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.088 |
| SR-MMP | 0.012 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.