Compound information
- Natural Products
- ZC1758133
- Molecular Formula
- C17H22N4O2
- Molecular Weight
- 314.174275944 g/mol
- Structure
-
- IUPAC Name
- N-isopropyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C17H22N4O2/c1-12(2)18-17(22)21-10-8-14(9-11-21)16-19-15(20-23-16)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,22)
- InChI Key
- YDMVJQOBWUJTNU-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1
- Source
- ZINC000069667053
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.26 Å2 | LogP | 2.932 |
| LogS | -3.61 | LogD | 3.224 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.378 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.341 |
| MDCK | -4.928 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.844 | PPB | 83.65 |
| VD | 1.071 | Fu | 1.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.667 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.667 | CYP2C19 substrate | 0.626 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.6 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.167 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.365 | CL | 5.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.308 | Hepatotoxicity | 0.738 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.411 | Skin Sensitization | 0.339 |
| Carcinogenicity | 0.222 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.638 | IGC50 | 2.683 |
| LC50FM | 3.874 | LC50DM | 2.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.008 | NR-Aromatase | 0.042 |
| NR-ER | 0.292 | NR-ER-LBD | 0.245 |
| NR-PPAR-gamma | 0.305 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.409 | SR-HSE | 0.085 |
| SR-MMP | 0.01 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.