Compound information
- Natural Products
- ZC649382
- Molecular Formula
- C13H14N4O3
- Molecular Weight
- 274.106590308 g/mol
- Structure
-
- IUPAC Name
- methyl 3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
- InChI
- InChI=1S/C13H14N4O3/c1-19-13(18)17-6-9(7-17)12-15-11(16-20-12)8-3-2-4-10(14)5-8/h2-5,9H,6-7,14H2,1H3
- InChI Key
- AWIZRZJKTXJQFX-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CC(c2nc(-c3cccc(N)c3)no2)C1
- Source
- ZINC000261506785
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 94.48 Å2 | LogP | 1.535 |
| LogS | -2.64 | LogD | 1.369 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.01 |
| HIA | 0.964 | F20 % | 0.981 |
| F30 % | 0.066 | Caco-2 | -4.43 |
| MDCK | -5.127 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 74.27 |
| VD | 1.521 | Fu | 0.803 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.329 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.574 |
| CYP2C8 substrate | 0.499 | CYP2C9 inhibitor | 0.627 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.703 | CYP2E1 substrate | 0.148 |
| CYP3A4 inhibitor | 0.575 | CYP3A4 substrate | 0.867 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.66 | CL | 5.217 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.302 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.698 | Rat Oral Acute Toxicity | 0.228 |
| FDAMDD | 0.358 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.699 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.3 | IGC50 | 2.339 |
| LC50FM | 3.093 | LC50DM | 2.087 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.577 | NR-AR-LBD | 0.405 |
| NR-AhR | 0.797 | NR-Aromatase | 0.036 |
| NR-ER | 0.645 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.75 | SR-HSE | 0.12 |
| SR-MMP | 0.007 | SR-p53 | 0.115 |
Similar covalent drugs
No similar covalent drugs found for this compound.