Compound information
- Natural Products
- ZC2198176
- Molecular Formula
- C19H19N5O2
- Molecular Weight
- 349.153874848 g/mol
- Structure
-
- IUPAC Name
- 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H19N5O2/c25-19(21-16-7-4-10-20-13-16)24-11-8-15(9-12-24)18-22-17(23-26-18)14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,25)
- InChI Key
- ZWRGMMTYIVRZQF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCC(c2nc(-c3ccccc3)no2)CC1
- Source
- ZINC000069670183
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.15 Å2 | LogP | 3.029 |
| LogS | -3.571 | LogD | 2.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.034 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.95 | Caco-2 | -4.452 |
| MDCK | -5.139 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.281 | PPB | 95.925 |
| VD | 1.324 | Fu | 1.715 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.337 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.866 | CYP2C19 substrate | 0.548 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.964 |
| CYP2C9 substrate | 0.137 | CYP2D6 inhibitor | 0.25 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.247 |
| CYP3A4 inhibitor | 0.686 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.633 | CL | 8.112 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.306 | Hepatotoxicity | 0.585 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.172 |
| FDAMDD | 0.325 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 2.954 |
| LC50FM | -0.647 | LC50DM | -0.228 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.479 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.846 | NR-Aromatase | 0.075 |
| NR-ER | 0.727 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.161 |
| SR-MMP | 0.041 | SR-p53 | 0.423 |
Similar covalent drugs
No similar covalent drugs found for this compound.