Compound information
- Natural Products
- ZC1729086
- Molecular Formula
- C13H16F3N3O
- Molecular Weight
- 287.124546792 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C13H16F3N3O/c14-13(15,16)8-10-3-6-19(7-4-10)12(20)18-11-2-1-5-17-9-11/h1-2,5,9-10H,3-4,6-8H2,(H,18,20)
- InChI Key
- WMTNNHRZQLSULU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(CC(F)(F)F)CC1
- Source
- ZINC000334351667
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.68 |
| LogS | -2.667 | LogD | 2.483 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.059 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.931 | Caco-2 | -4.738 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.901 | PPB | 68.677 |
| VD | 1.366 | Fu | 0.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.128 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.462 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.214 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.925 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.181 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.391 | CL | 9.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.636 |
| Mutagenicity | 0.069 | Rat Oral Acute Toxicity | 0.242 |
| FDAMDD | 0.773 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.576 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.582 | IGC50 | 2.221 |
| LC50FM | -0.335 | LC50DM | 4.149 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.089 | NR-Aromatase | 0.683 |
| NR-ER | 0.297 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.68 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.206 |
| SR-MMP | 0.342 | SR-p53 | 0.087 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.