Compound information
- Natural Products
- ZC988112
- Molecular Formula
- C15H21F3N4O
- Molecular Weight
- 330.166745952 g/mol
- Structure
-
- IUPAC Name
- N-[(1R)-1-(3-pyridyl)ethyl]-4-[(1R)-2,2,2-trifluoro-1-methyl-ethyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H21F3N4O/c1-11(13-4-3-5-19-10-13)20-14(23)22-8-6-21(7-9-22)12(2)15(16,17)18/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)/t11-,12-/m1/s1
- InChI Key
- NGXPIOOOWKOVMP-VXGBXAGGSA-N
- SMILES
- C[C@@H](NC(=O)N1CCN([C@H](C)C(F)(F)F)CC1)c1cccnc1
- Source
- ZINC000095963996
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.473 |
| LogS | -0.298 | LogD | 1.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.973 |
| HIA | 0.962 | F20 % | 0.952 |
| F30 % | 0.953 | Caco-2 | -4.62 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 49.095 |
| VD | 0.782 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.344 | CL | 5.027 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.103 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.61 |
| FDAMDD | 0.895 | Skin Sensitization | 0.858 |
| Carcinogenicity | 0.794 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.012 | IGC50 | 2.426 |
| LC50FM | -0.714 | LC50DM | 2.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.453 | NR-AR-LBD | 0.284 |
| NR-AhR | 0.003 | NR-Aromatase | 0.031 |
| NR-ER | 0.313 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.267 | SR-HSE | 0.074 |
| SR-MMP | 0.007 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.