Compound information
- Natural Products
- ZC2179694
- Molecular Formula
- C19H18N4O2
- Molecular Weight
- 334.142975816 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
- InChI
- InChI=1S/C19H18N4O2/c1-13-7-5-6-10-16(13)20-19(24)23-11-15(12-23)18-21-17(22-25-18)14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3,(H,20,24)
- InChI Key
- RJBQELOCFKVITI-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CC(c2nc(-c3ccccc3)no2)C1
- Source
- ZINC000049032053
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| 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 | 3.437 |
| LogS | -4.35 | LogD | 3.575 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.009 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.16 | Caco-2 | -4.404 |
| MDCK | -4.821 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.743 | PPB | 95.315 |
| VD | 1.127 | Fu | 1.979 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.715 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.412 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.74 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 6.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.202 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.108 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.209 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.207 | IGC50 | 3.458 |
| LC50FM | 4.021 | LC50DM | 2.205 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.467 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.828 | NR-Aromatase | 0.046 |
| NR-ER | 0.687 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.74 | SR-ARE | 0.93 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.129 |
| SR-MMP | 0.034 | SR-p53 | 0.472 |
Similar covalent drugs
No similar covalent drugs found for this compound.