Compound information
- Natural Products
- ZC2198801
- Molecular Formula
- C18H23N3O3
- Molecular Weight
- 329.173941596 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
- InChI
- InChI=1S/C18H23N3O3/c1-18(2,3)23-17(22)21-11-9-14(10-12-21)16-19-15(20-24-16)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
- InChI Key
- KFCRJYUQSPMYCS-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1
- Source
- ZINC000072328593
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.46 Å2 | LogP | 3.947 |
| LogS | -4.937 | LogD | 3.797 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.503 | Pgp substrate | 0.002 |
| HIA | 0.973 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.315 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 83.666 |
| VD | 1.236 | Fu | 1.823 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.409 | CYP1A2 substrate | 0.498 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.441 | CYP2C9 inhibitor | 0.794 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.162 | CL | 6.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.335 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.245 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.731 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.676 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 3.496 |
| LC50FM | 4.051 | LC50DM | 4.35 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.483 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.216 | NR-Aromatase | 0.061 |
| NR-ER | 0.396 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.301 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.376 | SR-HSE | 0.106 |
| SR-MMP | 0.009 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.