Compound information
- Natural Products
- ZC1381223
- Molecular Formula
- C18H17N5O2
- Molecular Weight
- 335.138224784 g/mol
- Structure
-
- IUPAC Name
- (5-cyclopropyl-1H-pyrazol-3-yl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
- InChI
- InChI=1S/C18H17N5O2/c24-18(15-8-14(20-21-15)11-6-7-11)23-9-13(10-23)17-19-16(22-25-17)12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,21)
- InChI Key
- MKFGLARDMHRFFA-UHFFFAOYSA-N
- SMILES
- O=C(c1cc(C2CC2)[nH]n1)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC000886550683
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 87.91 Å2 | LogP | 2.581 |
| LogS | -3.858 | LogD | 2.624 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.019 |
| HIA | 0.97 | F20 % | 0.987 |
| F30 % | 0.028 | Caco-2 | -4.34 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.709 | PPB | 94.723 |
| VD | 3.416 | Fu | 2.051 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.435 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.258 | CYP2B6 substrate | 0.528 |
| CYP2C19 inhibitor | 0.975 | CYP2C19 substrate | 0.539 |
| CYP2C8 substrate | 0.443 | CYP2C9 inhibitor | 0.976 |
| CYP2C9 substrate | 0.324 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.121 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.143 | CL | 3.601 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.672 |
| Mutagenicity | 0.203 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.396 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.283 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.813 | IGC50 | 3.13 |
| LC50FM | -4.11 | LC50DM | -0.247 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.429 | NR-Aromatase | 0.041 |
| NR-ER | 0.645 | NR-ER-LBD | 0.271 |
| NR-PPAR-gamma | 0.547 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.238 |
| SR-MMP | 0.009 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.