Compound information
- Natural Products
- ZC796855
- Molecular Formula
- C15H15N3O2
- Molecular Weight
- 269.11642672 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
- InChI
- InChI=1S/C15H15N3O2/c19-15(11-6-7-11)18-8-12(9-18)14-16-13(17-20-14)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
- InChI Key
- NKMYHKGUVYZENE-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC000049031886
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.23 Å2 | LogP | 2.047 |
| LogS | -2.699 | LogD | 2.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.015 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.055 | Caco-2 | -4.326 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.81 | PPB | 76.695 |
| VD | 2.378 | Fu | 1.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.247 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.523 |
| CYP2C8 substrate | 0.494 | CYP2C9 inhibitor | 0.688 |
| CYP2C9 substrate | 0.659 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.671 | CYP2E1 substrate | 0.098 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.51 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.231 | CL | 6.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.302 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.203 |
| FDAMDD | 0.225 | Skin Sensitization | 0.07 |
| Carcinogenicity | 0.588 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.873 | IGC50 | 2.863 |
| LC50FM | 1.883 | LC50DM | 3.437 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.488 | NR-Aromatase | 0.05 |
| NR-ER | 0.518 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.396 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.625 | SR-HSE | 0.186 |
| SR-MMP | 0.009 | SR-p53 | 0.12 |
Similar covalent drugs
No similar covalent drugs found for this compound.